[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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Related Compounds

[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904645
2-chloro-N-methyl-N-[[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methyl]acetamide;ethane
CID 168904556
[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]methanamine
CID 168825447
[5-fluoro-6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
CID 133089338
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
CID 168905432
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2,3,5-trifluoro-6-[4-(trifluoromethoxy)phenyl]pyridine
CID 118809583
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528

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).