4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C17H13ClF3N5 — CID 112893647

IUPAC4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(Nc2ccnc(NCc3cccnc3)n2)ccc1Cl
InChIInChI=1S/C17H13ClF3N5/c18-14-4-3-12(8-13(14)17(19,20)21)25-15-5-7-23-16(26-15)24-10-11-2-1-6-22-9-11/h1-9H,10H2,(H2,23,24,25,26)
InChIKeyGHUGXJRSBXUVBO-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.90
Rot. Bonds5

About 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112893647) has the molecular formula C17H13ClF3N5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112893647
Molecular FormulaC17H13ClF3N5
Molecular Weight379.77 g/mol
Exact Mass379.08
IUPAC Name4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(Nc2ccnc(NCc3cccnc3)n2)ccc1Cl
InChIInChI=1S/C17H13ClF3N5/c18-14-4-3-12(8-13(14)17(19,20)21)25-15-5-7-23-16(26-15)24-10-11-2-1-6-22-9-11/h1-9H,10H2,(H2,23,24,25,26)
InChIKeyGHUGXJRSBXUVBO-UHFFFAOYSA-N
XLogP4.90
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
4-N-(4-bromophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893614
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
4-chloro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 82676696
4-N-tert-butyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893591
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-N-(4-piperidin-1-ylphenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893631
4-methyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 54943459
6-methyl-2-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112919664
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112893647) is 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cc(Nc2ccnc(NCc3cccnc3)n2)ccc1Cl.
What is the InChIKey of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is GHUGXJRSBXUVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5/c18-14-4-3-12(8-13(14)17(19,20)21)25-15-5-7-23-16(26-15)24-10-11-2-1-6-22-9-11/h1-9H,10H2,(H2,23,24,25,26).
What are the key properties of 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 379.77 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112893647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).