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72830-39-8 molecular structure
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5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one

ChemBase ID: 128779
Molecular Formular: C19H21N5O3S
Molecular Mass: 399.46674
Monoisotopic Mass: 399.13651056
SMILES and InChIs

SMILES:
O=c1[nH]c(ncc1Cc1ccc2OCOc2c1)NCCSCc1[nH]cnc1C
Canonical SMILES:
Cc1nc[nH]c1CSCCNc1ncc(c(=O)[nH]1)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
InChIKey:
YTBDPHYVGACIPC-UHFFFAOYSA-N

Cite this record

CBID:128779 http://www.chembase.cn/molecule-128779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)amino]-3,4-dihydropyrimidin-4-one
IUPAC Traditional name
5-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)amino]-3H-pyrimidin-4-one
Synonyms
Oxmetidine
CAS Number
72830-39-8
PubChem SID
162223083
PubChem CID
51710
Chemspider ID
46799
Unique Ingredient Identifier
Z504D030RF
Wikipedia Title
Oxmetidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.35717  H Acceptors
H Donor LogD (pH = 5.5) 0.4791382 
LogD (pH = 7.4) 1.2296511  Log P 1.2793612 
Molar Refractivity 107.1086 cm3 Polarizability 40.89593 Å3
Polar Surface Area 100.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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