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103980-68-3 molecular structure
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6-methyl-5-propylpyrimidin-4-ol

ChemBase ID: 130609
Molecular Formular: C8H12N2O
Molecular Mass: 152.19368
Monoisotopic Mass: 152.09496301
SMILES and InChIs

SMILES:
CCCc1c(ncnc1O)C
Canonical SMILES:
CCCc1c(C)ncnc1O
InChI:
InChI=1S/C8H12N2O/c1-3-4-7-6(2)9-5-10-8(7)11/h5H,3-4H2,1-2H3,(H,9,10,11)
InChIKey:
UAJIFHDSCLQUON-UHFFFAOYSA-N

Cite this record

CBID:130609 http://www.chembase.cn/molecule-130609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-5-propylpyrimidin-4-ol
IUPAC Traditional name
6-methyl-5-propylpyrimidin-4-ol
Synonyms
6-Methyl-5-propyl-4(3H)-pyrimidinone
6-甲基-5-丙基-4-嘧啶醇
6-甲基-5-丙基-4-羟基嘧啶
6-甲基-5-丙基-4(3H)-嘧啶酮
CAS Number
103980-68-3
MDL Number
MFCD01689111
PubChem SID
24883804
162224887
PubChem CID
3025555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
651141 external link Add to cart Please log in.
Data Source Data ID
PubChem 3025555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.91475  H Acceptors
H Donor LogD (pH = 5.5) 1.8745458 
LogD (pH = 7.4) 1.8745551  Log P 1.8745565 
Molar Refractivity 43.8514 cm3 Polarizability 16.359432 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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