2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C16H16ClN3O — CID 53147485

IUPAC2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCN1C(=O)Cc2c(C)nc(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C16H16ClN3O/c1-3-7-20-14(21)9-13-10(2)18-15(19-16(13)20)11-5-4-6-12(17)8-11/h4-6,8H,3,7,9H2,1-2H3
InChIKeyPGKHHFQUSKJTOY-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.40
Rot. Bonds3

About 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 53147485) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID53147485
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCN1C(=O)Cc2c(C)nc(-c3cccc(Cl)c3)nc21
InChIInChI=1S/C16H16ClN3O/c1-3-7-20-14(21)9-13-10(2)18-15(19-16(13)20)11-5-4-6-12(17)8-11/h4-6,8H,3,7,9H2,1-2H3
InChIKeyPGKHHFQUSKJTOY-UHFFFAOYSA-N
XLogP3.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 53147485) is 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCN1C(=O)Cc2c(C)nc(-c3cccc(Cl)c3)nc21.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PGKHHFQUSKJTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-3-7-20-14(21)9-13-10(2)18-15(19-16(13)20)11-5-4-6-12(17)8-11/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 301.78 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-7-propyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 53147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).