4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine

C13H12ClF3N4 — CID 116701005

IUPAC4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C13H12ClF3N4/c1-7-19-11(18-2)6-12(20-7)21-10-4-8(13(15,16)17)3-9(14)5-10/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyUPHOJVBVDKGDFN-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.24
Rot. Bonds3

About 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine

4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 116701005) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID116701005
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C13H12ClF3N4/c1-7-19-11(18-2)6-12(20-7)21-10-4-8(13(15,16)17)3-9(14)5-10/h3-6H,1-2H3,(H2,18,19,20,21)
InChIKeyUPHOJVBVDKGDFN-UHFFFAOYSA-N
XLogP4.24
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-benzyl-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 697231
1-[3-[(6-Chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70674520
N4-(3-chlorophenyl)-6-methyl-N2-(phenylmethyl)pyrimidine-2,4-diamine
CID 697235
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
6-methyl-N~4~-[3-(trifluoromethyl)phenyl]-2,4-pyrimidinediamine
CID 2766306
2,4-Pyrimidinediamine, 6-(5-chloro-2-methylphenyl)-N4-(4-(trifluoromethyl)phenyl)-
CID 10022582
N4-((4-(aminomethyl)cyclohexyl)methyl)-N2-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080665
4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 67304928
Lodinixil
CID 3045378
2-N-(4-chlorophenyl)-4-N-[(3,5-difluorophenyl)methyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 44523651
1-(3-Chlorophenyl)-2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]guanidine
CID 44532417
2-[4-(Hexylamino)-6-methylpyrimidin-2-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 44532565

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine (CID 116701005) is 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine is CNc1cc(Nc2cc(Cl)cc(C(F)(F)F)c2)nc(C)n1.
What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is UPHOJVBVDKGDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-7-19-11(18-2)6-12(20-7)21-10-4-8(13(15,16)17)3-9(14)5-10/h3-6H,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-5-(trifluoromethyl)phenyl]-6-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 116701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).