4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

C13H11F4N3S — CID 141404916

IUPAC4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyUMDKBGBQUJDKJH-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.24
Rot. Bonds4

About 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 141404916) has the molecular formula C13H11F4N3S and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID141404916
Molecular FormulaC13H11F4N3S
Molecular Weight317.31 g/mol
Exact Mass317.06
IUPAC Name4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20)
InChIKeyUMDKBGBQUJDKJH-UHFFFAOYSA-N
XLogP4.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methylsulfanyl-2-[2-[3-sulfanyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazole-4-carboxylate
CID 162599401
4-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine
CID 141413257
N-(3-bromo-5-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 139397128
4-chloro-N-[3-methyl-5-(methylsulfanylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 89239942
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
(cyanoamino)-[[3-[[4-(2,4-difluorophenyl)-5-fluoropyrimidin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-methylsulfanium
CID 162568405
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-fluoro-5-(methylsulfanylmethyl)phenyl]pyrimidin-2-amine;prop-1-yn-1-amine
CID 145063645
N-[3-(aminomethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586478
1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
N-(3-fluoro-5-methoxyphenyl)-4-methylpyrimidin-2-amine
CID 133362348

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 141404916) is 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is CSCc1cc(Nc2nccc(F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is UMDKBGBQUJDKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3S/c1-21-7-8-4-9(13(15,16)17)6-10(5-8)19-12-18-3-2-11(14)20-12/h2-6H,7H2,1H3,(H,18,19,20).
What are the key properties of 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 317.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(methylsulfanylmethyl)-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141404916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).