3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H22ClN7O2 — CID 166893635

IUPAC3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2cnn(C)c2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1
InChIInChI=1S/C21H22ClN7O2/c1-13-9-27(15-8-23-25(2)12-15)20-24-18-17(28(20)10-13)19(30)29(21(31)26(18)3)11-14-6-4-5-7-16(14)22/h4-8,12-13H,9-11H2,1-3H3
InChIKeyQWWHNUMDEMQYFA-UHFFFAOYSA-N
MW439.91 g/mol
LogP2.12
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 166893635) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID166893635
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCC1CN(c2cnn(C)c2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1
InChIInChI=1S/C21H22ClN7O2/c1-13-9-27(15-8-23-25(2)12-15)20-24-18-17(28(20)10-13)19(30)29(21(31)26(18)3)11-14-6-4-5-7-16(14)22/h4-8,12-13H,9-11H2,1-3H3
InChIKeyQWWHNUMDEMQYFA-UHFFFAOYSA-N
XLogP2.12
TPSA82.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 166893635) is 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC1CN(c2cnn(C)c2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QWWHNUMDEMQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-13-9-27(15-8-23-25(2)12-15)20-24-18-17(28(20)10-13)19(30)29(21(31)26(18)3)11-14-6-4-5-7-16(14)22/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 439.91 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1,7-dimethyl-9-(1-methylpyrazol-4-yl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 166893635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).