5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one

C20H18F3N5O2S — CID 134201833

IUPAC5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one
SMILESCS(=O)c1nc(-c2ccc(=O)n(Cc3ccc4c(c3)NCCN4)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O2S/c1-31(30)19-26-15(9-17(27-19)20(21,22)23)13-3-5-18(29)28(11-13)10-12-2-4-14-16(8-12)25-7-6-24-14/h2-5,8-9,11,24-25H,6-7,10H2,1H3
InChIKeyJRTBMMMSILQIQZ-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.95
Rot. Bonds4

About 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one

5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one (PubChem CID 134201833) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one
PubChem CID134201833
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one
SMILESCS(=O)c1nc(-c2ccc(=O)n(Cc3ccc4c(c3)NCCN4)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O2S/c1-31(30)19-26-15(9-17(27-19)20(21,22)23)13-3-5-18(29)28(11-13)10-12-2-4-14-16(8-12)25-7-6-24-14/h2-5,8-9,11,24-25H,6-7,10H2,1H3
InChIKeyJRTBMMMSILQIQZ-UHFFFAOYSA-N
XLogP2.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201827
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202061
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 162620686
5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 134202172
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202228
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202055
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide
CID 134202003
2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine
CID 174961903
(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane
CID 159493961
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
CID 134201822
4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
CID 161411079

Frequently Asked Questions

What is the IUPAC name of 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one?
The IUPAC name of 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one (CID 134201833) is 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one.
What is the SMILES notation for 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one?
The canonical SMILES for 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one is CS(=O)c1nc(-c2ccc(=O)n(Cc3ccc4c(c3)NCCN4)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one?
The InChIKey is JRTBMMMSILQIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-31(30)19-26-15(9-17(27-19)20(21,22)23)13-3-5-18(29)28(11-13)10-12-2-4-14-16(8-12)25-7-6-24-14/h2-5,8-9,11,24-25H,6-7,10H2,1H3.
What are the key properties of 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one?
5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one has a molecular weight of 449.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one is sourced from PubChem (CID 134201833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).