5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine

C20H16F3N5 — CID 134152596

IUPAC5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cn2cc(-c3cccc(C(F)(F)F)c3)c3ccccc32)c(N)n1
InChIInChI=1S/C20H16F3N5/c21-20(22,23)14-5-3-4-12(8-14)16-11-28(17-7-2-1-6-15(16)17)10-13-9-26-19(25)27-18(13)24/h1-9,11H,10H2,(H4,24,25,26,27)
InChIKeyTZZFGNIDHKLBES-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.33
Rot. Bonds3

About 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine

5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 134152596) has the molecular formula C20H16F3N5 and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
PubChem CID134152596
Molecular FormulaC20H16F3N5
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cn2cc(-c3cccc(C(F)(F)F)c3)c3ccccc32)c(N)n1
InChIInChI=1S/C20H16F3N5/c21-20(22,23)14-5-3-4-12(8-14)16-11-28(17-7-2-1-6-15(16)17)10-13-9-26-19(25)27-18(13)24/h1-9,11H,10H2,(H4,24,25,26,27)
InChIKeyTZZFGNIDHKLBES-UHFFFAOYSA-N
XLogP4.33
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl)pyrimidin-2-ylamine
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4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine (CID 134152596) is 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cn2cc(-c3cccc(C(F)(F)F)c3)c3ccccc32)c(N)n1.
What is the InChIKey of 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is TZZFGNIDHKLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5/c21-20(22,23)14-5-3-4-12(8-14)16-11-28(17-7-2-1-6-15(16)17)10-13-9-26-19(25)27-18(13)24/h1-9,11H,10H2,(H4,24,25,26,27).
What are the key properties of 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine?
5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 383.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(trifluoromethyl)phenyl]indol-1-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134152596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).