cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

C15H12F3N3O2S — CID 2808257

IUPACcyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCC1CC1)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)12-10(13(22)23-8-9-4-5-9)7-20-14(21-12)24-11-3-1-2-6-19-11/h1-3,6-7,9H,4-5,8H2
InChIKeyPFAJMSXRQGLDJP-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.61
Rot. Bonds5

About cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808257) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808257
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Namecyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESO=C(OCC1CC1)c1cnc(Sc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)12-10(13(22)23-8-9-4-5-9)7-20-14(21-12)24-11-3-1-2-6-19-11/h1-3,6-7,9H,4-5,8H2
InChIKeyPFAJMSXRQGLDJP-UHFFFAOYSA-N
XLogP3.61
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (R)-2-(2-cyclopropyl-4-(4-fluoro-3-(methylsulfonyl)phenyl)piperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 137554454
Ethyl 2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808642
Ethyl 2-(3-chloro-4-fluorophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808656
Ethyl 2-(pyridin-2-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 1485584
Ethyl 2-(4-pyridinyl)-4-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 1485614
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
Benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808204
Cyclopropylmethyl 2-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808222
Ethyl 2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808655
Ethyl 2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808684
Ethyl 2-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
CID 22001799
4,4-Difluoro-3-methyl-3-butenyl 4-methyl-2-(phenylthio)pyrimidine-5-carboxylate
CID 23020229

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808257) is cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is O=C(OCC1CC1)c1cnc(Sc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PFAJMSXRQGLDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)12-10(13(22)23-8-9-4-5-9)7-20-14(21-12)24-11-3-1-2-6-19-11/h1-3,6-7,9H,4-5,8H2.
What are the key properties of cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate?
cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).