(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H18N4O4 — CID 7858276

IUPAC(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2C)NC(=O)N1
InChIInChI=1S/C19H18N4O4/c1-11-6-3-4-9-15(11)17-16(12(2)20-19(25)22-17)18(24)21-13-7-5-8-14(10-13)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyKJEQAUZACJIVFX-KRWDZBQOSA-N
MW366.38 g/mol
LogP3.17
Rot. Bonds4

About (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7858276) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7858276
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2C)NC(=O)N1
InChIInChI=1S/C19H18N4O4/c1-11-6-3-4-9-15(11)17-16(12(2)20-19(25)22-17)18(24)21-13-7-5-8-14(10-13)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyKJEQAUZACJIVFX-KRWDZBQOSA-N
XLogP3.17
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2475421
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
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
(4S)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721753
(4R)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721790
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
(4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858300
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7858276) is (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccccc2C)NC(=O)N1.
What is the InChIKey of (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is KJEQAUZACJIVFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-11-6-3-4-9-15(11)17-16(12(2)20-19(25)22-17)18(24)21-13-7-5-8-14(10-13)23(26)27/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7858276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).