6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile

C13H11BrN4 — CID 115143328

IUPAC6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(NCc2cccc(Br)c2)n1
InChIInChI=1S/C13H11BrN4/c1-9-17-12(7-15)6-13(18-9)16-8-10-3-2-4-11(14)5-10/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyKQPUZKFFCOGMTD-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.03
Rot. Bonds3

About 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile

6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile (PubChem CID 115143328) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
PubChem CID115143328
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(NCc2cccc(Br)c2)n1
InChIInChI=1S/C13H11BrN4/c1-9-17-12(7-15)6-13(18-9)16-8-10-3-2-4-11(14)5-10/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyKQPUZKFFCOGMTD-UHFFFAOYSA-N
XLogP3.03
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-methylpyrimidine-4-carbonitrile
CID 115143303
4-N-[(3-bromophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 78983069
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]pyrimidine-4-carbonitrile
CID 115143317
2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143395
6-bromo-N-[(3-bromophenyl)methyl]pyridin-2-amine
CID 63961950
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
N-[(3-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 53414444
4-N-[(3-bromophenyl)methyl]-2,6-dimethylpyrimidine-4,5-diamine
CID 158200511
4-N-[(3-bromophenyl)methyl]-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80941793
N-[(3-bromophenyl)methyl]-1,2-oxazol-3-amine
CID 83312159

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile?
The IUPAC name of 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile (CID 115143328) is 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile is Cc1nc(C#N)cc(NCc2cccc(Br)c2)n1.
What is the InChIKey of 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile?
The InChIKey is KQPUZKFFCOGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c1-9-17-12(7-15)6-13(18-9)16-8-10-3-2-4-11(14)5-10/h2-6H,8H2,1H3,(H,16,17,18).
What are the key properties of 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile?
6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromophenyl)methylamino]-2-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 115143328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).