2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one

C15H16ClN5O3 — CID 86696639

IUPAC2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(Cl)nc(N)nc32)cc1OC
InChIInChI=1S/C15H16ClN5O3/c1-20-11-12(16)18-14(17)19-13(11)21(15(20)22)7-8-4-5-9(23-2)10(6-8)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyHJCDSTWXNKXCTG-UHFFFAOYSA-N
MW349.78 g/mol
LogP1.43
Rot. Bonds4

About 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one

2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one (PubChem CID 86696639) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one
PubChem CID86696639
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one
SMILESCOc1ccc(Cn2c(=O)n(C)c3c(Cl)nc(N)nc32)cc1OC
InChIInChI=1S/C15H16ClN5O3/c1-20-11-12(16)18-14(17)19-13(11)21(15(20)22)7-8-4-5-9(23-2)10(6-8)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19)
InChIKeyHJCDSTWXNKXCTG-UHFFFAOYSA-N
XLogP1.43
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one (CID 86696639) is 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one is COc1ccc(Cn2c(=O)n(C)c3c(Cl)nc(N)nc32)cc1OC.
What is the InChIKey of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one?
The InChIKey is HJCDSTWXNKXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-20-11-12(16)18-14(17)19-13(11)21(15(20)22)7-8-4-5-9(23-2)10(6-8)24-3/h4-6H,7H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one?
2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one has a molecular weight of 349.78 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7-methylpurin-8-one is sourced from PubChem (CID 86696639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).