1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C20H20F3N5O2S — CID 134201827

IUPAC1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCNc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)=O)n3)ccc2=O)cc1NC
InChIInChI=1S/C20H20F3N5O2S/c1-24-14-6-4-12(8-16(14)25-2)10-28-11-13(5-7-18(28)29)15-9-17(20(21,22)23)27-19(26-15)31(3)30/h4-9,11,24-25H,10H2,1-3H3
InChIKeyVHSCAKCOPFSPRB-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.19
Rot. Bonds6

About 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134201827) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134201827
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCNc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)=O)n3)ccc2=O)cc1NC
InChIInChI=1S/C20H20F3N5O2S/c1-24-14-6-4-12(8-16(14)25-2)10-28-11-13(5-7-18(28)29)15-9-17(20(21,22)23)27-19(26-15)31(3)30/h4-9,11,24-25H,10H2,1-3H3
InChIKeyVHSCAKCOPFSPRB-UHFFFAOYSA-N
XLogP3.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-(1,2,3,4-tetrahydroquinoxalin-6-ylmethyl)pyridin-2-one
CID 134201833
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202061
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-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 162620686
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202055
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202228
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide
CID 134202003
(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
2-methylsulfinyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine;pyridine
CID 174961903
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 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134201827) is 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is CNc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)=O)n3)ccc2=O)cc1NC.
What is the InChIKey of 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is VHSCAKCOPFSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-24-14-6-4-12(8-16(14)25-2)10-28-11-13(5-7-18(28)29)15-9-17(20(21,22)23)27-19(26-15)31(3)30/h4-9,11,24-25H,10H2,1-3H3.
What are the key properties of 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 451.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-bis(methylamino)phenyl]methyl]-5-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134201827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).