3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one

C20H16ClN3O — CID 95920139

IUPAC3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C20H16ClN3O/c1-23-12-17(15-7-9-16(21)10-8-15)18-19(23)20(25)24(13-22-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
InChIKeyOBGIZQRMWXOJNQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.10
Rot. Bonds3

About 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one

3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95920139) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95920139
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1cc(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C20H16ClN3O/c1-23-12-17(15-7-9-16(21)10-8-15)18-19(23)20(25)24(13-22-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
InChIKeyOBGIZQRMWXOJNQ-UHFFFAOYSA-N
XLogP4.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[7-(4-chlorophenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]-N-ethylacetamide
CID 95920144
N-(2-chlorophenyl)-2-[7-(4-chlorophenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]acetamide
CID 51363815
2-(5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-3-yl)acetic acid
CID 95916394
5-benzyl-3-butyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 95919981
2-[7-(4-chlorophenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 51363834
2-[7-(4-chlorophenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920151
2-(3-butyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 53002923
N-(3-chlorophenyl)-2-[7-(3-methoxyphenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]acetamide
CID 51363762
2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377030
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-benzyl-7-methyl-4-oxo-5-phenylpyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 23799533
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one (CID 95920139) is 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one is Cn1cc(-c2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is OBGIZQRMWXOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-23-12-17(15-7-9-16(21)10-8-15)18-19(23)20(25)24(13-22-18)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 349.82 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-chlorophenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).