9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C21H26ClN5O2 — CID 16808213

IUPAC9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1N1CC(C)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C21H26ClN5O2/c1-12(2)9-27-19(28)17-18(24(5)21(27)29)23-20-25(10-13(3)11-26(17)20)16-8-6-7-15(22)14(16)4/h6-8,12-13H,9-11H2,1-5H3
InChIKeyRWVFIZWPECWINW-UHFFFAOYSA-N
MW415.93 g/mol
LogP3.30
Rot. Bonds3

About 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16808213) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16808213
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1N1CC(C)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C21H26ClN5O2/c1-12(2)9-27-19(28)17-18(24(5)21(27)29)23-20-25(10-13(3)11-26(17)20)16-8-6-7-15(22)14(16)4/h6-8,12-13H,9-11H2,1-5H3
InChIKeyRWVFIZWPECWINW-UHFFFAOYSA-N
XLogP3.30
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 7585856
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626974
ethyl 2-[(7R)-9-(3-chloro-2-methylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 51464607
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151462
9-(2,3-dimethylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16812175
(7S)-9-(2,5-dimethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585997
3-benzyl-9-(3-chloro-2-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16808203
3-[(2-chloro-6-fluorophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3943045
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51401632
4-methyl-2-(2-methylpropyl)-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3651929
(7R)-3-ethyl-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51528515
(7R)-9-(4-bromophenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106212

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16808213) is 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1c(Cl)cccc1N1CC(C)Cn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C.
What is the InChIKey of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is RWVFIZWPECWINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-12(2)9-27-19(28)17-18(24(5)21(27)29)23-20-25(10-13(3)11-26(17)20)16-8-6-7-15(22)14(16)4/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 415.93 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-2-methylphenyl)-1,7-dimethyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).