4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile

C16H17ClN4 — CID 80980058

IUPAC4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-11(9-18)6-8-12/h5-8H,1-4H3,(H,19,20,21)
InChIKeyNHESECLIOUUNOI-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.35
Rot. Bonds2

About 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile

4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80980058) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80980058
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(C#N)cc1
InChIInChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-11(9-18)6-8-12/h5-8H,1-4H3,(H,19,20,21)
InChIKeyNHESECLIOUUNOI-UHFFFAOYSA-N
XLogP4.35
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80973324
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542
N-(4-bromophenyl)-2-tert-butyl-6-chloro-5-methylpyrimidin-4-amine
CID 80973472
2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
CID 80973758
4-[(4-chloro-5,6-dimethylpyrimidin-2-yl)amino]benzonitrile
CID 94672614
2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974151
4-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80981793
4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80981896
4-[(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80982222
2-tert-butyl-6-chloro-N-(2,2-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 103463623
2-tert-butyl-5-methyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 80976694
3-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80973323

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile (CID 80980058) is 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile is Cc1c(Cl)nc(C(C)(C)C)nc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is NHESECLIOUUNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-11(9-18)6-8-12/h5-8H,1-4H3,(H,19,20,21).
What are the key properties of 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80980058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).