3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile

C15H14Cl2N4 — CID 80947200

IUPAC3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCC(C)(C)c1nc(Cl)cc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C15H14Cl2N4/c1-15(2,3)14-20-12(17)7-13(21-14)19-11-6-9(8-18)4-5-10(11)16/h4-7H,1-3H3,(H,19,20,21)
InChIKeyGKUXCHNJQURJSC-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.70
Rot. Bonds2

About 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile

3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 80947200) has the molecular formula C15H14Cl2N4 and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID80947200
Molecular FormulaC15H14Cl2N4
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Name3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESCC(C)(C)c1nc(Cl)cc(Nc2cc(C#N)ccc2Cl)n1
InChIInChI=1S/C15H14Cl2N4/c1-15(2,3)14-20-12(17)7-13(21-14)19-11-6-9(8-18)4-5-10(11)16/h4-7H,1-3H3,(H,19,20,21)
InChIKeyGKUXCHNJQURJSC-UHFFFAOYSA-N
XLogP4.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546
2-tert-butyl-6-chloro-N-(2,3-dichlorophenyl)pyrimidin-4-amine
CID 80948773
2-tert-butyl-6-chloro-N-(2-chloro-4-fluorophenyl)pyrimidin-4-amine
CID 80948283
4-chloro-3-[[2-(ethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80852171
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
6-bromo-2-tert-butyl-N-(2-chloro-5-methylphenyl)pyrimidin-4-amine
CID 107637054
2-tert-butyl-4-N-(2-chloro-5-methylphenyl)pyrimidine-4,6-diamine
CID 107638933
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
N-(4-bromo-2-fluorophenyl)-2-tert-butyl-6-chloropyrimidin-4-amine
CID 80948291
4-chloro-3-[(6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80926363

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 80947200) is 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile is CC(C)(C)c1nc(Cl)cc(Nc2cc(C#N)ccc2Cl)n1.
What is the InChIKey of 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is GKUXCHNJQURJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4/c1-15(2,3)14-20-12(17)7-13(21-14)19-11-6-9(8-18)4-5-10(11)16/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of 3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile?
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile has a molecular weight of 321.21 g/mol, XLogP of 4.70, 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-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 80947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).