6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane

C19H23ClF3N3O — CID 143373172

IUPAC6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
SMILESCC.Cc1nc(Cl)c(-c2cccc(OC(F)(F)F)c2)c(NC2CCCC2)n1
InChIInChI=1S/C17H17ClF3N3O.C2H6/c1-10-22-15(18)14(16(23-10)24-12-6-2-3-7-12)11-5-4-8-13(9-11)25-17(19,20)21;1-2/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,23,24);1-2H3
InChIKeyJMQOOXXNIGFGRJ-UHFFFAOYSA-N
MW401.86 g/mol
LogP6.38
Rot. Bonds4

About 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane

6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane (PubChem CID 143373172) has the molecular formula C19H23ClF3N3O and a molecular weight of 401.86 g/mol. Its IUPAC name is 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
PubChem CID143373172
Molecular FormulaC19H23ClF3N3O
Molecular Weight401.86 g/mol
Exact Mass401.15
IUPAC Name6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane
SMILESCC.Cc1nc(Cl)c(-c2cccc(OC(F)(F)F)c2)c(NC2CCCC2)n1
InChIInChI=1S/C17H17ClF3N3O.C2H6/c1-10-22-15(18)14(16(23-10)24-12-6-2-3-7-12)11-5-4-8-13(9-11)25-17(19,20)21;1-2/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,23,24);1-2H3
InChIKeyJMQOOXXNIGFGRJ-UHFFFAOYSA-N
XLogP6.38
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane?
The IUPAC name of 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane (CID 143373172) is 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane.
What is the SMILES notation for 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane?
The canonical SMILES for 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane is CC.Cc1nc(Cl)c(-c2cccc(OC(F)(F)F)c2)c(NC2CCCC2)n1.
What is the InChIKey of 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane?
The InChIKey is JMQOOXXNIGFGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O.C2H6/c1-10-22-15(18)14(16(23-10)24-12-6-2-3-7-12)11-5-4-8-13(9-11)25-17(19,20)21;1-2/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,22,23,24);1-2H3.
What are the key properties of 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane?
6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane has a molecular weight of 401.86 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopentyl-2-methyl-5-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine;ethane is sourced from PubChem (CID 143373172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).