5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one

C22H15BrCl2N2O — CID 45112828

IUPAC5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccc(Cl)cc2)=C(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C22H15BrCl2N2O/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)26-22(28)27-21(19)15-5-11-18(25)12-6-15/h1-12,20H,(H2,26,27,28)
InChIKeyLMCRJGMQAVYZNM-UHFFFAOYSA-N
MW474.19 g/mol
LogP6.68
Rot. Bonds3

About 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one

5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 45112828) has the molecular formula C22H15BrCl2N2O and a molecular weight of 474.19 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID45112828
Molecular FormulaC22H15BrCl2N2O
Molecular Weight474.19 g/mol
Exact Mass471.97
IUPAC Name5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESO=C1NC(c2ccc(Cl)cc2)=C(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C22H15BrCl2N2O/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)26-22(28)27-21(19)15-5-11-18(25)12-6-15/h1-12,20H,(H2,26,27,28)
InChIKeyLMCRJGMQAVYZNM-UHFFFAOYSA-N
XLogP6.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135895571
methyl 4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbodithioate
CID 42612774
5-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4535425
methyl 2-[(4S)-4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 2465791
(4R)-4-(4-chlorophenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 7590851
4-(4-chlorophenyl)-6,6-dimethyl-3,4,7,8-tetrahydro-1H-quinazoline-2,5-dione
CID 10566463
N-(4-bromophenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2861522
4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 46242825
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-2-one
CID 71658617
1-bromo-4-[4-(4-chlorophenyl)phenyl]benzene
CID 151204294
1,4-bis(4-bromophenyl)-1,2-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 170924030
3-(2-oxo-5,6-diphenyl-3,4-dihydro-1H-pyrimidin-4-yl)benzonitrile
CID 67060962

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 45112828) is 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one is O=C1NC(c2ccc(Cl)cc2)=C(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is LMCRJGMQAVYZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)26-22(28)27-21(19)15-5-11-18(25)12-6-15/h1-12,20H,(H2,26,27,28).
What are the key properties of 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one?
5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 474.19 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4,6-bis(4-chlorophenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 45112828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).