7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione

C22H22ClN5O3 — CID 3718073

IUPAC7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN5O3/c1-26-19-18(20(29)27(2)22(26)30)28(13-15-6-4-5-7-17(15)23)21(25-19)24-12-14-8-10-16(31-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyUXVGABIHDPOJIY-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.76
Rot. Bonds6

About 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione (PubChem CID 3718073) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione
PubChem CID3718073
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN5O3/c1-26-19-18(20(29)27(2)22(26)30)28(13-15-6-4-5-7-17(15)23)21(25-19)24-12-14-8-10-16(31-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyUXVGABIHDPOJIY-UHFFFAOYSA-N
XLogP2.76
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione (CID 3718073) is 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione is COc1ccc(CNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UXVGABIHDPOJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-26-19-18(20(29)27(2)22(26)30)28(13-15-6-4-5-7-17(15)23)21(25-19)24-12-14-8-10-16(31-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 439.90 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3718073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).