[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine

C16H14F3N3OS — CID 168904645

IUPAC[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
SMILESCC#CSc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C16H14F3N3OS/c1-3-8-24-15-10(2)14(21-13(9-20)22-15)11-4-6-12(7-5-11)23-16(17,18)19/h4-7H,9,20H2,1-2H3
InChIKeyFIJJECQXLWNMJR-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.88
Rot. Bonds4

About [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine

[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine (PubChem CID 168904645) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
PubChem CID168904645
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
SMILESCC#CSc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C16H14F3N3OS/c1-3-8-24-15-10(2)14(21-13(9-20)22-15)11-4-6-12(7-5-11)23-16(17,18)19/h4-7H,9,20H2,1-2H3
InChIKeyFIJJECQXLWNMJR-UHFFFAOYSA-N
XLogP3.88
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-4-[(E)-3-methylpent-2-en-2-yl]sulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine
CID 168904610
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
4-[but-2-ynyl(methyl)amino]-5-methyl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-2-carbonitrile
CID 168905432
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804270
N-but-2-ynyl-2-hexan-3-yl-N,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 168904671
2,3,5-trifluoro-6-[4-(trifluoromethoxy)phenyl]pyridine
CID 118809583
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 118455092
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
ethyl 6-(bromomethyl)-3-methyl-2-prop-1-ynoxy-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 168905518
[5-fluoro-6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
CID 133089338

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The IUPAC name of [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine (CID 168904645) is [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine.
What is the SMILES notation for [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The canonical SMILES for [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine is CC#CSc1nc(CN)nc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
The InChIKey is FIJJECQXLWNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c1-3-8-24-15-10(2)14(21-13(9-20)22-15)11-4-6-12(7-5-11)23-16(17,18)19/h4-7H,9,20H2,1-2H3.
What are the key properties of [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine?
[5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine has a molecular weight of 353.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-prop-1-ynylsulfanyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]methanamine is sourced from PubChem (CID 168904645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).