7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C15H15ClN4O3 — CID 736493

IUPAC7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H15ClN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(8-17-13)7-9-6-10(23-3)4-5-11(9)16/h4-6,8H,7H2,1-3H3
InChIKeyFFJZCXRZYYSMKB-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.14
Rot. Bonds3

About 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 736493) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID736493
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cl)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C15H15ClN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(8-17-13)7-9-6-10(23-3)4-5-11(9)16/h4-6,8H,7H2,1-3H3
InChIKeyFFJZCXRZYYSMKB-UHFFFAOYSA-N
XLogP1.14
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-chloro-5-methoxyphenyl)methyl]-8-(hexylamino)-1,3-dimethylpurine-2,6-dione
CID 4007494
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[(2-chloro-5-methoxyphenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7006946
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 155548843
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46163703
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 736493) is 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cl)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is FFJZCXRZYYSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(8-17-13)7-9-6-10(23-3)4-5-11(9)16/h4-6,8H,7H2,1-3H3.
What are the key properties of 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 334.76 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 736493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).