[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate

C15H12ClN3O3 — CID 174476799

IUPAC[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O3/c1-8-12-13(17-7-18-14(12)21)19(15(8)22-9(2)20)11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,21)
InChIKeyPHITZZLHUVHNNY-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.60
Rot. Bonds2

About [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate

[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate (PubChem CID 174476799) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate
PubChem CID174476799
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate
SMILESCC(=O)Oc1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O3/c1-8-12-13(17-7-18-14(12)21)19(15(8)22-9(2)20)11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,21)
InChIKeyPHITZZLHUVHNNY-UHFFFAOYSA-N
XLogP2.60
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate?
The IUPAC name of [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate (CID 174476799) is [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate.
What is the SMILES notation for [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate?
The canonical SMILES for [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate is CC(=O)Oc1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl.
What is the InChIKey of [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate?
The InChIKey is PHITZZLHUVHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-8-12-13(17-7-18-14(12)21)19(15(8)22-9(2)20)11-6-4-3-5-10(11)16/h3-7H,1-2H3,(H,17,18,21).
What are the key properties of [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate?
[7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate has a molecular weight of 317.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-6-yl] acetate is sourced from PubChem (CID 174476799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).