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

C16H12N4O5S — CID 121026039

IUPACN-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H12N4O5S/c21-14(18-10-3-1-4-11(7-10)20(24)25)13-8-17-16(23)19(15(13)22)9-12-5-2-6-26-12/h1-8H,9H2,(H,17,23)(H,18,21)
InChIKeyYQXHESGKMURZLI-UHFFFAOYSA-N
MW372.36 g/mol
LogP1.81
Rot. Bonds5

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

N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026039) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026039
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC NameN-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H12N4O5S/c21-14(18-10-3-1-4-11(7-10)20(24)25)13-8-17-16(23)19(15(13)22)9-12-5-2-6-26-12/h1-8H,9H2,(H,17,23)(H,18,21)
InChIKeyYQXHESGKMURZLI-UHFFFAOYSA-N
XLogP1.81
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
2,4-dioxo-N-quinolin-6-yl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026290
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026131
N-(3-nitrophenyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 26719369
2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026253
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026302
3-(4-ethoxyphenyl)-N-(3-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 7137314
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778406

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026039) is N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is YQXHESGKMURZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c21-14(18-10-3-1-4-11(7-10)20(24)25)13-8-17-16(23)19(15(13)22)9-12-5-2-6-26-12/h1-8H,9H2,(H,17,23)(H,18,21).
What are the key properties of N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 372.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).