4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

C15H14Cl2N4 — CID 80970291

IUPAC4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C15H14Cl2N4/c1-8(2)14-20-13(17)9(3)15(21-14)19-12-6-10(7-18)4-5-11(12)16/h4-6,8H,1-3H3,(H,19,20,21)
InChIKeyOJYGOGKSNISYFY-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.83
Rot. Bonds3

About 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80970291) has the molecular formula C15H14Cl2N4 and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80970291
Molecular FormulaC15H14Cl2N4
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Name4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C15H14Cl2N4/c1-8(2)14-20-13(17)9(3)15(21-14)19-12-6-10(7-18)4-5-11(12)16/h4-6,8H,1-3H3,(H,19,20,21)
InChIKeyOJYGOGKSNISYFY-UHFFFAOYSA-N
XLogP4.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
CID 80973856
6-chloro-N-(2,5-dichloro-4-methylphenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 104727798
N-(2-bromo-5-methylphenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 82766249
N-(2-bromo-4-chlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 81280388
3-[(6-amino-5-methyl-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80991950
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 107792299
6-chloro-N-(2,6-dichloro-4-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 83079114
4-methyl-3-[(3,5,6-trichloro-2-pyridinyl)amino]benzonitrile
CID 102750947
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 104507044
6-chloro-N-(2-chloro-5-fluorophenyl)-2,5-dimethylpyrimidin-4-amine
CID 107530513
4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80981896
6-chloro-N-(3-iodophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80972906

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (CID 80970291) is 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is Cc1c(Cl)nc(C(C)C)nc1Nc1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is OJYGOGKSNISYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4/c1-8(2)14-20-13(17)9(3)15(21-14)19-12-6-10(7-18)4-5-11(12)16/h4-6,8H,1-3H3,(H,19,20,21).
What are the key properties of 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 321.21 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80970291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).