2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile

C12H8BrClN4 — CID 107545453

IUPAC2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Nc2cccc(Cl)c2Br)n1
InChIInChI=1S/C12H8BrClN4/c1-7-5-8(6-15)17-12(16-7)18-10-4-2-3-9(14)11(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyTVJFMHGDIGAVQJ-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.82
Rot. Bonds2

About 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile

2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile (PubChem CID 107545453) has the molecular formula C12H8BrClN4 and a molecular weight of 323.58 g/mol. Its IUPAC name is 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile
PubChem CID107545453
Molecular FormulaC12H8BrClN4
Molecular Weight323.58 g/mol
Exact Mass321.96
IUPAC Name2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(Nc2cccc(Cl)c2Br)n1
InChIInChI=1S/C12H8BrClN4/c1-7-5-8(6-15)17-12(16-7)18-10-4-2-3-9(14)11(10)13/h2-5H,1H3,(H,16,17,18)
InChIKeyTVJFMHGDIGAVQJ-UHFFFAOYSA-N
XLogP3.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dichloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383586
2-(2-bromo-4-chloroanilino)-6-methylpyrimidine-4-carbonitrile
CID 107544921
2-(2,4-dibromoanilino)-6-methylpyrimidine-4-carbonitrile
CID 107543940
6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidine-4-carbonitrile
CID 110383544
N-(2-bromo-3-chlorophenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 103481040
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383536
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554
2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 110383534
2-[(6-bromonaphthalen-2-yl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107544919
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246
2-(3-butan-2-yloxyanilino)-6-methylpyrimidine-4-carbonitrile
CID 107544314

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile (CID 107545453) is 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(Nc2cccc(Cl)c2Br)n1.
What is the InChIKey of 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is TVJFMHGDIGAVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4/c1-7-5-8(6-15)17-12(16-7)18-10-4-2-3-9(14)11(10)13/h2-5H,1H3,(H,16,17,18).
What are the key properties of 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile?
2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 323.58 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-chloroanilino)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).