1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione

C18H22ClN5O2 — CID 25062660

IUPAC1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyCIUGPGBFWIEENU-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.07
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (PubChem CID 25062660) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
PubChem CID25062660
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyCIUGPGBFWIEENU-UHFFFAOYSA-N
XLogP2.07
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (CID 25062660) is 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is CIUGPGBFWIEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 375.86 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 25062660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).