(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C19H16F2N4O4 — CID 9449450

IUPAC(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C
InChIInChI=1S/C19H16F2N4O4/c1-10-16(18(26)22-12-6-7-14(20)15(21)9-12)17(23-19(27)24(10)2)11-4-3-5-13(8-11)25(28)29/h3-9,17H,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyBECLDZVWLUHMGU-KRWDZBQOSA-N
MW402.36 g/mol
LogP3.48
Rot. Bonds4

About (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 9449450) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID9449450
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C
InChIInChI=1S/C19H16F2N4O4/c1-10-16(18(26)22-12-6-7-14(20)15(21)9-12)17(23-19(27)24(10)2)11-4-3-5-13(8-11)25(28)29/h3-9,17H,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyBECLDZVWLUHMGU-KRWDZBQOSA-N
XLogP3.48
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18278466
3-cyclopropyl-N-(3,4-difluorophenyl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 42914670
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41039508
N-(3,4-difluorophenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908912
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
methyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 704720
3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
CID 127033970
(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
(4S)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7714723
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 9449450) is (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1C.
What is the InChIKey of (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is BECLDZVWLUHMGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-10-16(18(26)22-12-6-7-14(20)15(21)9-12)17(23-19(27)24(10)2)11-4-3-5-13(8-11)25(28)29/h3-9,17H,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 9449450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).