4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile

C13H8BrF3N4 — CID 1361810

IUPAC4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N
InChIInChI=1S/C13H8BrF3N4/c1-7-10(6-18)11(21-12(19-7)13(15,16)17)20-9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20,21)
InChIKeyYJKZDDZHZRBDKZ-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.18
Rot. Bonds2

About 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile

4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 1361810) has the molecular formula C13H8BrF3N4 and a molecular weight of 357.13 g/mol. Its IUPAC name is 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
PubChem CID1361810
Molecular FormulaC13H8BrF3N4
Molecular Weight357.13 g/mol
Exact Mass355.99
IUPAC Name4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile
SMILESCc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N
InChIInChI=1S/C13H8BrF3N4/c1-7-10(6-18)11(21-12(19-7)13(15,16)17)20-9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20,21)
InChIKeyYJKZDDZHZRBDKZ-UHFFFAOYSA-N
XLogP4.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile (CID 1361810) is 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile is Cc1nc(C(F)(F)F)nc(Nc2ccc(Br)cc2)c1C#N.
What is the InChIKey of 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is YJKZDDZHZRBDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N4/c1-7-10(6-18)11(21-12(19-7)13(15,16)17)20-9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20,21).
What are the key properties of 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile?
4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 357.13 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromoanilino)-6-methyl-2-(trifluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 1361810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).