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

C17H13ClF3N5 — CID 112860825

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2cc(NCc3cccnc3)ncn2)c1
InChIInChI=1S/C17H13ClF3N5/c18-13-4-3-12(17(19,20)21)6-14(13)26-16-7-15(24-10-25-16)23-9-11-2-1-5-22-8-11/h1-8,10H,9H2,(H2,23,24,25,26)
InChIKeyQQLWYWSRPQBMPW-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.90
Rot. Bonds5

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

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112860825) has the molecular formula C17H13ClF3N5 and a molecular weight of 379.77 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112860825
Molecular FormulaC17H13ClF3N5
Molecular Weight379.77 g/mol
Exact Mass379.08
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2cc(NCc3cccnc3)ncn2)c1
InChIInChI=1S/C17H13ClF3N5/c18-13-4-3-12(17(19,20)21)6-14(13)26-16-7-15(24-10-25-16)23-9-11-2-1-5-22-8-11/h1-8,10H,9H2,(H2,23,24,25,26)
InChIKeyQQLWYWSRPQBMPW-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

N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
4-N-(2-ethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860806
6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542878
4-N-(2,5-dichlorophenyl)-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893652
N-(2-chlorophenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109349914
4-N-[(2-fluorophenyl)methyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112859559
3-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)pyridine-2,3-diamine
CID 28818162
6-(iodomethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 118029133
4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919984
2-N-methyl-6-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717377
1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860818

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 112860825) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is FC(F)(F)c1ccc(Cl)c(Nc2cc(NCc3cccnc3)ncn2)c1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is QQLWYWSRPQBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5/c18-13-4-3-12(17(19,20)21)6-14(13)26-16-7-15(24-10-25-16)23-9-11-2-1-5-22-8-11/h1-8,10H,9H2,(H2,23,24,25,26).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-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-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).