1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

C13H12ClF3N4 — CID 106767240

IUPAC1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12ClF3N4/c1-21(2)9-5-3-8(4-6-9)18-11-7-10(14)19-12(20-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)
InChIKeyPWDVEYDGSAQICX-UHFFFAOYSA-N
MW316.71 g/mol
LogP3.96
Rot. Bonds3

About 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 106767240) has the molecular formula C13H12ClF3N4 and a molecular weight of 316.71 g/mol. Its IUPAC name is 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID106767240
Molecular FormulaC13H12ClF3N4
Molecular Weight316.71 g/mol
Exact Mass316.07
IUPAC Name1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2cc(Cl)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H12ClF3N4/c1-21(2)9-5-3-8(4-6-9)18-11-7-10(14)19-12(20-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)
InChIKeyPWDVEYDGSAQICX-UHFFFAOYSA-N
XLogP3.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 87998594
6-chloro-N-(3,5-difluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767003
N-(1,3-benzodioxol-5-yl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766946
6-chloro-N-(2,3-dihydro-1H-inden-5-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766967
6-chloro-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767179
4-N-(4-chlorophenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770133
4-N-[3-(dimethylamino)phenyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772648
1-N-[6-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 110434640
6-chloro-N-(2-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766917
N-(5-bromo-2-chlorophenyl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767723
6-chloro-N-(3-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766928
6-chloro-N-(3-methylbutan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766912

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 106767240) is 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2cc(Cl)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is PWDVEYDGSAQICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4/c1-21(2)9-5-3-8(4-6-9)18-11-7-10(14)19-12(20-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20).
What are the key properties of 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 316.71 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 106767240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).