2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C18H13ClN4O5 — CID 108786212

IUPAC2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H13ClN4O5/c1-28-15-8-12(23(26)27)6-7-14(15)21-17(24)13-9-20-16(22-18(13)25)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,21,24)(H,20,22,25)
InChIKeyQLQXMXBRAINDFA-UHFFFAOYSA-N
MW400.78 g/mol
LogP3.26
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide

2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 108786212) has the molecular formula C18H13ClN4O5 and a molecular weight of 400.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID108786212
Molecular FormulaC18H13ClN4O5
Molecular Weight400.78 g/mol
Exact Mass400.06
IUPAC Name2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C18H13ClN4O5/c1-28-15-8-12(23(26)27)6-7-14(15)21-17(24)13-9-20-16(22-18(13)25)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,21,24)(H,20,22,25)
InChIKeyQLQXMXBRAINDFA-UHFFFAOYSA-N
XLogP3.26
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-4-nitrophenyl)benzamide
CID 18575745
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
N-(4-chloro-2,5-dimethoxyphenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110864497
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
2-(4-chlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799405
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 108786212) is 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is QLQXMXBRAINDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5/c1-28-15-8-12(23(26)27)6-7-14(15)21-17(24)13-9-20-16(22-18(13)25)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,21,24)(H,20,22,25).
What are the key properties of 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 400.78 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 108786212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).