methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C15H12ClN3O3 — CID 135522292

IUPACmethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O3/c1-8-11-13(17-7-18-14(11)20)19(12(8)15(21)22-2)10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H,17,18,20)
InChIKeyRVEJAPDWONPFGT-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.46
Rot. Bonds2

About methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135522292) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135522292
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Namemethyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C15H12ClN3O3/c1-8-11-13(17-7-18-14(11)20)19(12(8)15(21)22-2)10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H,17,18,20)
InChIKeyRVEJAPDWONPFGT-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate 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 methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135522292) is methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1Cl.
What is the InChIKey of methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RVEJAPDWONPFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-8-11-13(17-7-18-14(11)20)19(12(8)15(21)22-2)10-6-4-3-5-9(10)16/h3-7H,1-2H3,(H,17,18,20).
What are the key properties of methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chlorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135522292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).