4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile

C12H8BrN3O — CID 116851963

IUPAC4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
SMILESCn1cc(C#N)c(-c2cccc(Br)c2)nc1=O
InChIInChI=1S/C12H8BrN3O/c1-16-7-9(6-14)11(15-12(16)17)8-3-2-4-10(13)5-8/h2-5,7H,1H3
InChIKeyPCLOBLCJGBQDBO-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.08
Rot. Bonds1

About 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile

4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile (PubChem CID 116851963) has the molecular formula C12H8BrN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
PubChem CID116851963
Molecular FormulaC12H8BrN3O
Molecular Weight290.12 g/mol
Exact Mass288.99
IUPAC Name4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
SMILESCn1cc(C#N)c(-c2cccc(Br)c2)nc1=O
InChIInChI=1S/C12H8BrN3O/c1-16-7-9(6-14)11(15-12(16)17)8-3-2-4-10(13)5-8/h2-5,7H,1H3
InChIKeyPCLOBLCJGBQDBO-UHFFFAOYSA-N
XLogP2.08
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-oxo-4-pyridin-2-ylpyrimidine-5-carbonitrile
CID 116851964
1-methyl-2-oxo-4-(2,4,5-trimethylphenyl)pyrimidine-5-carbonitrile
CID 116851938
5,6-bis(3-bromophenyl)-3-chloropyrazine-2-carbonitrile
CID 132588492
4-(2-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile
CID 116851937
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
1-methyl-4,5-diphenylpyrimidin-2-one
CID 12523498
4-(3-bromophenyl)-1-cyclopropyl-2-oxopyrimidine-5-carboxylic acid
CID 116851857
4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894958
8-(3-bromophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 17383271
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
6-(3-bromophenyl)imidazo[1,2-a]pyrazine-2-carbonitrile
CID 146313542
2-(3-bromophenyl)-3-[(E)-(3-bromophenyl)methylideneamino]-5H-imidazo[1,2-b]pyrazole-7-carbonitrile
CID 177418908

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile (CID 116851963) is 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile is Cn1cc(C#N)c(-c2cccc(Br)c2)nc1=O.
What is the InChIKey of 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile?
The InChIKey is PCLOBLCJGBQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O/c1-16-7-9(6-14)11(15-12(16)17)8-3-2-4-10(13)5-8/h2-5,7H,1H3.
What are the key properties of 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile?
4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile has a molecular weight of 290.12 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-methyl-2-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 116851963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).