3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile

C12H7ClF3N5 — CID 106772546

IUPAC3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H7ClF3N5/c13-7-2-1-6(5-17)3-8(7)19-10-4-9(18)20-11(21-10)12(14,15)16/h1-4H,(H3,18,19,20,21)
InChIKeyZMQJPYYHWVMZAY-UHFFFAOYSA-N
MW313.67 g/mol
LogP3.35
Rot. Bonds2

About 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile

3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile (PubChem CID 106772546) has the molecular formula C12H7ClF3N5 and a molecular weight of 313.67 g/mol. Its IUPAC name is 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
PubChem CID106772546
Molecular FormulaC12H7ClF3N5
Molecular Weight313.67 g/mol
Exact Mass313.03
IUPAC Name3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H7ClF3N5/c13-7-2-1-6(5-17)3-8(7)19-10-4-9(18)20-11(21-10)12(14,15)16/h1-4H,(H3,18,19,20,21)
InChIKeyZMQJPYYHWVMZAY-UHFFFAOYSA-N
XLogP3.35
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80852551
3-[(6-amino-2-propylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80950260
3-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80947200
4-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770731
4-N-(2,6-dichlorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772319
4-N-(4-chloro-3-fluorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771194
3-[(2-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80851663
4-N-(3-bromo-4-chlorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772502
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4-chlorobenzonitrile
CID 106747922
4-N-(4-chlorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770133
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
2-tert-butyl-4-N-(2-chloro-5-methylphenyl)pyrimidine-4,6-diamine
CID 107638933

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile?
The IUPAC name of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile (CID 106772546) is 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile?
The canonical SMILES for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(Nc2cc(N)nc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile?
The InChIKey is ZMQJPYYHWVMZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5/c13-7-2-1-6(5-17)3-8(7)19-10-4-9(18)20-11(21-10)12(14,15)16/h1-4H,(H3,18,19,20,21).
What are the key properties of 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile?
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile has a molecular weight of 313.67 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile is sourced from PubChem (CID 106772546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).