5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C12H11F3N4 — CID 579834

IUPAC5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4/c13-12(14,15)9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyULJLXZHDPJDSAN-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.25
Rot. Bonds2

About 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 579834) has the molecular formula C12H11F3N4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID579834
Molecular FormulaC12H11F3N4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1
InChIInChI=1S/C12H11F3N4/c13-12(14,15)9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19)
InChIKeyULJLXZHDPJDSAN-UHFFFAOYSA-N
XLogP2.25
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 579834) is 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is ULJLXZHDPJDSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4/c13-12(14,15)9-3-1-2-7(5-9)4-8-6-18-11(17)19-10(8)16/h1-3,5-6H,4H2,(H4,16,17,18,19).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 268.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 579834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).