3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile

C16H17ClN4 — CID 80973324

IUPAC3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1cccc(C#N)c1
InChIInChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-6-11(8-12)9-18/h5-8H,1-4H3,(H,19,20,21)
InChIKeyOYYUQKCSBJNMIP-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.35
Rot. Bonds2

About 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80973324) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80973324
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1Nc1cccc(C#N)c1
InChIInChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-6-11(8-12)9-18/h5-8H,1-4H3,(H,19,20,21)
InChIKeyOYYUQKCSBJNMIP-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

4-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80980058
2-tert-butyl-6-chloro-5-methyl-N-(3-methylsulfanylphenyl)pyrimidin-4-amine
CID 80974151
3-[(6-chloro-5-methyl-2-propylpyrimidin-4-yl)amino]benzonitrile
CID 80973323
2-tert-butyl-6-chloro-N-(4-chlorophenyl)-5-methylpyrimidin-4-amine
CID 80974542
2-tert-butyl-6-chloro-N-(3,4-difluorophenyl)-5-methylpyrimidin-4-amine
CID 80973758
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80969827
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
6-chloro-N-(3-methoxyphenyl)-2,5-dimethylpyrimidin-4-amine
CID 55229292
6-chloro-2,5-dimethyl-N-(3-propan-2-ylphenyl)pyrimidin-4-amine
CID 63734213
1-N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113297856

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile (CID 80973324) is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile is Cc1c(Cl)nc(C(C)(C)C)nc1Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is OYYUQKCSBJNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-10-13(17)20-15(16(2,3)4)21-14(10)19-12-7-5-6-11(8-12)9-18/h5-8H,1-4H3,(H,19,20,21).
What are the key properties of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile?
3-[(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 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).