N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C17H12N4O3S — CID 121026131

IUPACN-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESN#Cc1ccccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12N4O3S/c18-8-11-4-1-2-6-14(11)20-15(22)13-9-19-17(24)21(16(13)23)10-12-5-3-7-25-12/h1-7,9H,10H2,(H,19,24)(H,20,22)
InChIKeyHKMAVFKATSRWQW-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.77
Rot. Bonds4

About N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026131) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026131
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC NameN-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESN#Cc1ccccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H12N4O3S/c18-8-11-4-1-2-6-14(11)20-15(22)13-9-19-17(24)21(16(13)23)10-12-5-3-7-25-12/h1-7,9H,10H2,(H,19,24)(H,20,22)
InChIKeyHKMAVFKATSRWQW-UHFFFAOYSA-N
XLogP1.77
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide 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 N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026131) is N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is N#Cc1ccccc1NC(=O)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is HKMAVFKATSRWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c18-8-11-4-1-2-6-14(11)20-15(22)13-9-19-17(24)21(16(13)23)10-12-5-3-7-25-12/h1-7,9H,10H2,(H,19,24)(H,20,22).
What are the key properties of N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 352.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).