2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile

C19H13Br2N3 — CID 164912225

IUPAC2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(Br)cc(Br)c2)c(C#N)cc1-c1ccccc1
InChIInChI=1S/C19H13Br2N3/c1-12-18(13-5-3-2-4-6-13)7-14(11-22)19(23-12)24-17-9-15(20)8-16(21)10-17/h2-10H,1H3,(H,23,24)
InChIKeyCCDDIMOZHJFKIK-UHFFFAOYSA-N
MW443.14 g/mol
LogP6.20
Rot. Bonds3

About 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile

2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile (PubChem CID 164912225) has the molecular formula C19H13Br2N3 and a molecular weight of 443.14 g/mol. Its IUPAC name is 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
PubChem CID164912225
Molecular FormulaC19H13Br2N3
Molecular Weight443.14 g/mol
Exact Mass440.95
IUPAC Name2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile
SMILESCc1nc(Nc2cc(Br)cc(Br)c2)c(C#N)cc1-c1ccccc1
InChIInChI=1S/C19H13Br2N3/c1-12-18(13-5-3-2-4-6-13)7-14(11-22)19(23-12)24-17-9-15(20)8-16(21)10-17/h2-10H,1H3,(H,23,24)
InChIKeyCCDDIMOZHJFKIK-UHFFFAOYSA-N
XLogP6.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.14
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile (CID 164912225) is 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile is Cc1nc(Nc2cc(Br)cc(Br)c2)c(C#N)cc1-c1ccccc1.
What is the InChIKey of 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
The InChIKey is CCDDIMOZHJFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N3/c1-12-18(13-5-3-2-4-6-13)7-14(11-22)19(23-12)24-17-9-15(20)8-16(21)10-17/h2-10H,1H3,(H,23,24).
What are the key properties of 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile?
2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile has a molecular weight of 443.14 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromoanilino)-6-methyl-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 164912225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).