(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

C17H23F3N6O — CID 124882501

IUPAC(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESCCCCc1nc(C)cc(N2CCOC[C@@H]2c2ncn(CC(F)(F)F)n2)n1
InChIInChI=1S/C17H23F3N6O/c1-3-4-5-14-22-12(2)8-15(23-14)26-6-7-27-9-13(26)16-21-11-25(24-16)10-17(18,19)20/h8,11,13H,3-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyZPQKRQFGYZDQSU-CYBMUJFWSA-N
MW384.41 g/mol
LogP2.86
Rot. Bonds6

About (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine

(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 124882501) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID124882501
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine
SMILESCCCCc1nc(C)cc(N2CCOC[C@@H]2c2ncn(CC(F)(F)F)n2)n1
InChIInChI=1S/C17H23F3N6O/c1-3-4-5-14-22-12(2)8-15(23-14)26-6-7-27-9-13(26)16-21-11-25(24-16)10-17(18,19)20/h8,11,13H,3-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyZPQKRQFGYZDQSU-CYBMUJFWSA-N
XLogP2.86
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine (CID 124882501) is (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is CCCCc1nc(C)cc(N2CCOC[C@@H]2c2ncn(CC(F)(F)F)n2)n1.
What is the InChIKey of (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is ZPQKRQFGYZDQSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-3-4-5-14-22-12(2)8-15(23-14)26-6-7-27-9-13(26)16-21-11-25(24-16)10-17(18,19)20/h8,11,13H,3-7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine?
(3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 384.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-butyl-6-methylpyrimidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 124882501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).