ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

C17H14N4O3 — CID 102282138

IUPACethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n2c(N)c(C#N)cc12
InChIInChI=1S/C17H14N4O3/c1-2-24-16(22)13-12-8-11(9-18)15(19)21(12)17(23)20-14(13)10-6-4-3-5-7-10/h3-8H,2,19H2,1H3,(H,20,23)
InChIKeyHQNSWTXLABHDLU-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.93
Rot. Bonds3

About ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 102282138) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID102282138
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Nameethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n2c(N)c(C#N)cc12
InChIInChI=1S/C17H14N4O3/c1-2-24-16(22)13-12-8-11(9-18)15(19)21(12)17(23)20-14(13)10-6-4-3-5-7-10/h3-8H,2,19H2,1H3,(H,20,23)
InChIKeyHQNSWTXLABHDLU-UHFFFAOYSA-N
XLogP1.93
TPSA113.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
ethyl 2-amino-6-cyanobenzoate
CID 91873808
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 2-amino-3-nitro-4,6-diphenylbenzoate
CID 53486536

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 102282138) is ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)n2c(N)c(C#N)cc12.
What is the InChIKey of ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is HQNSWTXLABHDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-2-24-16(22)13-12-8-11(9-18)15(19)21(12)17(23)20-14(13)10-6-4-3-5-7-10/h3-8H,2,19H2,1H3,(H,20,23).
What are the key properties of ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 102282138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).