4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile

C12H8BrN3 — CID 116894958

IUPAC4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(-c2cccc(Br)c2)nc(C#N)n1
InChIInChI=1S/C12H8BrN3/c1-8-5-11(16-12(7-14)15-8)9-3-2-4-10(13)6-9/h2-6H,1H3
InChIKeyURWYZNADNIWLFB-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.09
Rot. Bonds1

About 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile

4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile (PubChem CID 116894958) has the molecular formula C12H8BrN3 and a molecular weight of 274.12 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
PubChem CID116894958
Molecular FormulaC12H8BrN3
Molecular Weight274.12 g/mol
Exact Mass272.99
IUPAC Name4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile
SMILESCc1cc(-c2cccc(Br)c2)nc(C#N)n1
InChIInChI=1S/C12H8BrN3/c1-8-5-11(16-12(7-14)15-8)9-3-2-4-10(13)6-9/h2-6H,1H3
InChIKeyURWYZNADNIWLFB-UHFFFAOYSA-N
XLogP3.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-4-(4-chlorophenyl)-6-methylpyridine
CID 57468750
2-[4-(3-bromophenyl)-6-phenylpyrimidin-2-yl]-4,6-diphenylpyrimidine
CID 154704995
4,6-bis(3-bromophenyl)-2-phenylpyrimidine
CID 71270022
4-(3-bromophenyl)-2,6-diphenylpyrimidine;ethane
CID 142385026
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]propan-1-amine
CID 116892905
2-(3-bromophenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 57468745
3-[4-(3-bromophenyl)-6-methylpyrimidin-2-yl]-2,2-dimethylpropan-1-amine
CID 116893114
2-(3-bromophenyl)-4-chloro-6-methylpyrimidine
CID 43557486
2,6-bis(3-bromophenyl)-4-phenylpyridine
CID 59428691
4-(2,5-dimethylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894862
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881
4,6-bis(3-triphenylsilylphenyl)pyrimidine-2-carbonitrile
CID 164931519

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile (CID 116894958) is 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile is Cc1cc(-c2cccc(Br)c2)nc(C#N)n1.
What is the InChIKey of 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile?
The InChIKey is URWYZNADNIWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3/c1-8-5-11(16-12(7-14)15-8)9-3-2-4-10(13)6-9/h2-6H,1H3.
What are the key properties of 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile?
4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile has a molecular weight of 274.12 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-6-methylpyrimidine-2-carbonitrile is sourced from PubChem (CID 116894958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).