N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide

C12H16F3N3OS — CID 99703995

IUPACN-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCSC[C@H](C)N(C)C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3OS/c1-4-20-7-8(2)18(3)10(19)9-5-16-11(17-6-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyYXUHWNOXAOCXTA-QMMMGPOBSA-N
MW307.34 g/mol
LogP2.71
Rot. Bonds5

About N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 99703995) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID99703995
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC NameN-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCCSC[C@H](C)N(C)C(=O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H16F3N3OS/c1-4-20-7-8(2)18(3)10(19)9-5-16-11(17-6-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1
InChIKeyYXUHWNOXAOCXTA-QMMMGPOBSA-N
XLogP2.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 99703995) is N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide is CCSC[C@H](C)N(C)C(=O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is YXUHWNOXAOCXTA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-4-20-7-8(2)18(3)10(19)9-5-16-11(17-6-9)12(13,14)15/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1.
What are the key properties of N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 307.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-ethylsulfanylpropan-2-yl]-N-methyl-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 99703995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).