[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine

C19H22F3N3OS — CID 168904610

IUPAC[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
SMILESCC/C(C)=C(\C)Sc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H22F3N3OS/c1-5-11(2)13(4)27-18-12(3)17(24-16(10-23)25-18)14-6-8-15(9-7-14)26-19(20,21)22/h6-9H,5,10,23H2,1-4H3/b13-11+
InChIKeyWDVXUXLGUZBLNR-ACCUITESSA-N
MW397.47 g/mol
LogP5.61
Rot. Bonds6

About [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine

[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine (PubChem CID 168904610) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
PubChem CID168904610
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
SMILESCC/C(C)=C(\C)Sc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C19H22F3N3OS/c1-5-11(2)13(4)27-18-12(3)17(24-16(10-23)25-18)14-6-8-15(9-7-14)26-19(20,21)22/h6-9H,5,10,23H2,1-4H3/b13-11+
InChIKeyWDVXUXLGUZBLNR-ACCUITESSA-N
XLogP5.61
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The IUPAC name of [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine (CID 168904610) is [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine.
What is the SMILES notation for [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The canonical SMILES for [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine is CC/C(C)=C(\C)Sc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The InChIKey is WDVXUXLGUZBLNR-ACCUITESSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-5-11(2)13(4)27-18-12(3)17(24-16(10-23)25-18)14-6-8-15(9-7-14)26-19(20,21)22/h6-9H,5,10,23H2,1-4H3/b13-11+.
What are the key properties of [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine has a molecular weight of 397.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine is sourced from PubChem (CID 168904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).