2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide

C19H21F3N4O2S — CID 136834630

IUPAC2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C19H21F3N4O2S/c1-29-11-16-23-14(10-17(27)25-16)18(28)24-13-9-12(19(20,21)22)5-6-15(13)26-7-3-2-4-8-26/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyRGKLTXYNKOJSJE-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.89
Rot. Bonds5

About 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide

2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136834630) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
PubChem CID136834630
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
SMILESCSCc1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc(=O)[nH]1
InChIInChI=1S/C19H21F3N4O2S/c1-29-11-16-23-14(10-17(27)25-16)18(28)24-13-9-12(19(20,21)22)5-6-15(13)26-7-3-2-4-8-26/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyRGKLTXYNKOJSJE-UHFFFAOYSA-N
XLogP3.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-4-carboxamide
CID 136834600
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 56582193
5-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1288515
4-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 119828240
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695
5-methylsulfonyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86944084
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide (CID 136834630) is 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide is CSCc1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc(=O)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is RGKLTXYNKOJSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c1-29-11-16-23-14(10-17(27)25-16)18(28)24-13-9-12(19(20,21)22)5-6-15(13)26-7-3-2-4-8-26/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide?
2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-oxo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).