6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 228189
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: n1(c(c(c(=O)n(c1=O)C)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)N)C
• Canonical SMILES: O=C(c1c(N)n(C)c(=O)n(c1=O)C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H23N5O4/c1-21-17(20)16(18(27)22(2)19(21)28)14(25)10-23-7-11-6-12(9-23)13-4-3-5-15(26)24(13)8-11/h3-5,11-12H,6-10,20H2,1-2H3
• InChIKey: VUVBECACOAHFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-1,3-dimethyl-5-{2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetyl}pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164284099
• PubChem CID: 71755305

CALCULATED PROPERTIES

• Acid pKa: 18.159962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5840025
• LogD (pH = 7.4): -1.3027416
• Log P: -1.1877463
• Molar Refractivity: 113.988 cm^3
• Polarizability: 38.527115 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds