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

C16H14FN3O3 — CID 135530822

IUPACethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1F
InChIInChI=1S/C16H14FN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21)
InChIKeyDDDSVBNOWCCAJW-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.34
Rot. Bonds3

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

ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135530822) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID135530822
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Nameethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1F
InChIInChI=1S/C16H14FN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21)
InChIKeyDDDSVBNOWCCAJW-UHFFFAOYSA-N
XLogP2.34
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-(2-fluorophenyl)-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 ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 135530822) is ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]cnc2n1-c1ccccc1F.
What is the InChIKey of ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DDDSVBNOWCCAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-3-23-16(22)13-9(2)12-14(18-8-19-15(12)21)20(13)11-7-5-4-6-10(11)17/h4-8H,3H2,1-2H3,(H,18,19,21).
What are the key properties of ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-fluorophenyl)-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135530822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).