1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione

C20H23Cl2N5O3 — CID 129249781

IUPAC1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCC(O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H23Cl2N5O3/c1-25-16-17(24-19(25)23-12-4-6-13(28)7-5-12)26(2)20(30)27(18(16)29)10-11-3-8-14(21)15(22)9-11/h3,8-9,12-13,28H,4-7,10H2,1-2H3,(H,23,24)
InChIKeyAZJJYZNRPSOHRZ-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249781) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID129249781
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(NC2CCC(O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIInChI=1S/C20H23Cl2N5O3/c1-25-16-17(24-19(25)23-12-4-6-13(28)7-5-12)26(2)20(30)27(18(16)29)10-11-3-8-14(21)15(22)9-11/h3,8-9,12-13,28H,4-7,10H2,1-2H3,(H,23,24)
InChIKeyAZJJYZNRPSOHRZ-UHFFFAOYSA-N
XLogP2.50
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione (CID 129249781) is 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione is Cn1c(NC2CCC(O)CC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AZJJYZNRPSOHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c1-25-16-17(24-19(25)23-12-4-6-13(28)7-5-12)26(2)20(30)27(18(16)29)10-11-3-8-14(21)15(22)9-11/h3,8-9,12-13,28H,4-7,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione?
1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 452.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-8-[(4-hydroxycyclohexyl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).