6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one

C17H13Cl2N3O3 — CID 141315907

IUPAC6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one
SMILESCC1=CC(c2ccc(Cl)cc2Cl)NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13Cl2N3O3/c1-10-8-16(14-7-2-11(18)9-15(14)19)20-17(23)21(10)12-3-5-13(6-4-12)22(24)25/h2-9,16H,1H3,(H,20,23)
InChIKeyBUBWIDNTHUIAPX-UHFFFAOYSA-N
MW378.22 g/mol
LogP5.08
Rot. Bonds3

About 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one

6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one (PubChem CID 141315907) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one
PubChem CID141315907
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one
SMILESCC1=CC(c2ccc(Cl)cc2Cl)NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13Cl2N3O3/c1-10-8-16(14-7-2-11(18)9-15(14)19)20-17(23)21(10)12-3-5-13(6-4-12)22(24)25/h2-9,16H,1H3,(H,20,23)
InChIKeyBUBWIDNTHUIAPX-UHFFFAOYSA-N
XLogP5.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
(3R,3aR,6aS)-3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557359
1-chloro-4-nitrobenzene;ethane
CID 90737802
5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80540903
(5Z)-1-(4-chlorophenyl)-5-[(2-methyl-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209204
(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40547390
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
1,7,8,9,10,10-hexachloro-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4038457
(3S,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557217
(3R,3aS,6aS)-3-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98170316
9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135840591
CID 70381437
CID 70381437

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one (CID 141315907) is 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one is CC1=CC(c2ccc(Cl)cc2Cl)NC(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The InChIKey is BUBWIDNTHUIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-10-8-16(14-7-2-11(18)9-15(14)19)20-17(23)21(10)12-3-5-13(6-4-12)22(24)25/h2-9,16H,1H3,(H,20,23).
What are the key properties of 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one?
6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one has a molecular weight of 378.22 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-4-methyl-3-(4-nitrophenyl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 141315907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).