6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine

C12H10ClF3N4 — CID 62663421

IUPAC6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N4/c13-10-9(17)11(20-6-19-10)18-5-7-2-1-3-8(4-7)12(14,15)16/h1-4,6H,5,17H2,(H,18,19,20)
InChIKeyWWOGTROLKAWBQZ-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.34
Rot. Bonds3

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

6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine (PubChem CID 62663421) has the molecular formula C12H10ClF3N4 and a molecular weight of 302.69 g/mol. Its IUPAC name is 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
PubChem CID62663421
Molecular FormulaC12H10ClF3N4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10ClF3N4/c13-10-9(17)11(20-6-19-10)18-5-7-2-1-3-8(4-7)12(14,15)16/h1-4,6H,5,17H2,(H,18,19,20)
InChIKeyWWOGTROLKAWBQZ-UHFFFAOYSA-N
XLogP3.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
6-chloro-4-N-[(3-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 14022412
6-ethyl-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 103867430
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 142682778
6-N-[(2-chlorophenyl)methyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148539
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
3-[[3-(trifluoromethyl)phenyl]methylamino]pyrazine-2-carbothioamide
CID 62684775
2-chloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 65485316
6-chloro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,5-diamine
CID 63248168
6-N-(2-phenylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19138049
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 101365146

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine (CID 62663421) is 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The InChIKey is WWOGTROLKAWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4/c13-10-9(17)11(20-6-19-10)18-5-7-2-1-3-8(4-7)12(14,15)16/h1-4,6H,5,17H2,(H,18,19,20).
What are the key properties of 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine has a molecular weight of 302.69 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 62663421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).