5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine

C18H17F6N3 — CID 59405039

IUPAC5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
SMILESCc1ncc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(NC2CCCC2)n1
InChIInChI=1S/C18H17F6N3/c1-10-25-9-14(16(26-10)27-12-4-2-3-5-12)13-7-6-11(17(19,20)21)8-15(13)18(22,23)24/h6-9,12H,2-5H2,1H3,(H,25,26,27)
InChIKeyCETXBVDUILNKAU-UHFFFAOYSA-N
MW389.34 g/mol
LogP5.84
Rot. Bonds3

About 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine

5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine (PubChem CID 59405039) has the molecular formula C18H17F6N3 and a molecular weight of 389.34 g/mol. Its IUPAC name is 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
PubChem CID59405039
Molecular FormulaC18H17F6N3
Molecular Weight389.34 g/mol
Exact Mass389.13
IUPAC Name5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
SMILESCc1ncc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(NC2CCCC2)n1
InChIInChI=1S/C18H17F6N3/c1-10-25-9-14(16(26-10)27-12-4-2-3-5-12)13-7-6-11(17(19,20)21)8-15(13)18(22,23)24/h6-9,12H,2-5H2,1H3,(H,25,26,27)
InChIKeyCETXBVDUILNKAU-UHFFFAOYSA-N
XLogP5.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine (CID 59405039) is 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine is Cc1ncc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c(NC2CCCC2)n1.
What is the InChIKey of 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine?
The InChIKey is CETXBVDUILNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3/c1-10-25-9-14(16(26-10)27-12-4-2-3-5-12)13-7-6-11(17(19,20)21)8-15(13)18(22,23)24/h6-9,12H,2-5H2,1H3,(H,25,26,27).
What are the key properties of 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine?
5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine has a molecular weight of 389.34 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine is sourced from PubChem (CID 59405039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).