6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H24N6O4 — CID 3941763

IUPAC6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1
InChIInChI=1S/C27H24N6O4/c1-17-24(26(34)29-20-9-13-22(14-10-20)33(36)37)25(30-27(35)28-17)19-7-11-21(12-8-19)32-16-15-23(31-32)18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3,(H,29,34)(H2,28,30,35)
InChIKeyYMEUZGHGTCTCRN-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.48
Rot. Bonds6

About 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3941763) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3941763
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1
InChIInChI=1S/C27H24N6O4/c1-17-24(26(34)29-20-9-13-22(14-10-20)33(36)37)25(30-27(35)28-17)19-7-11-21(12-8-19)32-16-15-23(31-32)18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3,(H,29,34)(H2,28,30,35)
InChIKeyYMEUZGHGTCTCRN-UHFFFAOYSA-N
XLogP4.48
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
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

N-(4-methoxyphenyl)-6-methyl-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4836649
(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41072874
(4R)-4-(4-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7800354
N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908912
6-methyl-4-(3-methylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 44786950
4-(2,6-difluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5084339
6-methyl-N-(4-nitrophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3586227
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
(4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114771
N-(4-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860777
4-(4-fluorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3976973
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3941763) is 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1.
What is the InChIKey of 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YMEUZGHGTCTCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-17-24(26(34)29-20-9-13-22(14-10-20)33(36)37)25(30-27(35)28-17)19-7-11-21(12-8-19)32-16-15-23(31-32)18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3,(H,29,34)(H2,28,30,35).
What are the key properties of 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?
6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-nitrophenyl)-2-oxo-4-[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3941763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).