1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

C21H18F3N7O4S — CID 134202061

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)Cn4ncnn4)n3)ccc2=O)cc1OC
InChIInChI=1S/C21H18F3N7O4S/c1-34-16-5-3-13(7-17(16)35-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)36(33)12-31-26-11-25-29-31/h3-8,10-11H,9,12H2,1-2H3
InChIKeyCUXVOADOPFAHSS-UHFFFAOYSA-N
MW521.48 g/mol
LogP2.14
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (PubChem CID 134202061) has the molecular formula C21H18F3N7O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
PubChem CID134202061
Molecular FormulaC21H18F3N7O4S
Molecular Weight521.48 g/mol
Exact Mass521.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)Cn4ncnn4)n3)ccc2=O)cc1OC
InChIInChI=1S/C21H18F3N7O4S/c1-34-16-5-3-13(7-17(16)35-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)36(33)12-31-26-11-25-29-31/h3-8,10-11H,9,12H2,1-2H3
InChIKeyCUXVOADOPFAHSS-UHFFFAOYSA-N
XLogP2.14
TPSA126.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one (CID 134202061) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)Cn4ncnn4)n3)ccc2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is CUXVOADOPFAHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O4S/c1-34-16-5-3-13(7-17(16)35-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)36(33)12-31-26-11-25-29-31/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one?
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 521.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 134202061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).