N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine

C18H13ClF3N3O — CID 58168952

IUPACN-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COc1ccccc1
InChIInChI=1S/C18H13ClF3N3O/c19-13-5-4-6-14(9-13)24-17-23-10-12(16(25-17)18(20,21)22)11-26-15-7-2-1-3-8-15/h1-10H,11H2,(H,23,24,25)
InChIKeyGDWAGCSRXFEIPX-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.47
Rot. Bonds5

About N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58168952) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58168952
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC NameN-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COc1ccccc1
InChIInChI=1S/C18H13ClF3N3O/c19-13-5-4-6-14(9-13)24-17-23-10-12(16(25-17)18(20,21)22)11-26-15-7-2-1-3-8-15/h1-10H,11H2,(H,23,24,25)
InChIKeyGDWAGCSRXFEIPX-UHFFFAOYSA-N
XLogP5.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 58168952) is N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1nc(Nc2cccc(Cl)c2)ncc1COc1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GDWAGCSRXFEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-13-5-4-6-14(9-13)24-17-23-10-12(16(25-17)18(20,21)22)11-26-15-7-2-1-3-8-15/h1-10H,11H2,(H,23,24,25).
What are the key properties of N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 379.77 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-(phenoxymethyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58168952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).