1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol

C21H20F3N7O5S — CID 138651597

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol
SMILESCOc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(=O)(=O)Cn4ncnn4)n3)C=CC2O)cc1OC
InChIInChI=1S/C21H20F3N7O5S/c1-35-16-5-3-13(7-17(16)36-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)37(33,34)12-31-26-11-25-29-31/h3-8,10-11,19,32H,9,12H2,1-2H3
InChIKeyIWRJVKGAUDVADR-UHFFFAOYSA-N
MW539.50 g/mol
LogP1.66
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol (PubChem CID 138651597) has the molecular formula C21H20F3N7O5S and a molecular weight of 539.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol
PubChem CID138651597
Molecular FormulaC21H20F3N7O5S
Molecular Weight539.50 g/mol
Exact Mass539.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol
SMILESCOc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(=O)(=O)Cn4ncnn4)n3)C=CC2O)cc1OC
InChIInChI=1S/C21H20F3N7O5S/c1-35-16-5-3-13(7-17(16)36-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)37(33,34)12-31-26-11-25-29-31/h3-8,10-11,19,32H,9,12H2,1-2H3
InChIKeyIWRJVKGAUDVADR-UHFFFAOYSA-N
XLogP1.66
TPSA145.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202061
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
[6-[1-[(3,4-dimethoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonylpyrimidin-4-yl]-phenylmethanone
CID 150706906
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 5080792
4-[4-[1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-3-pyridinyl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N,N-dimethylbutanamide
CID 134202003
4-[1-[(2-chloro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 150510764
2-O-ethyl 4-O-methyl 5-[4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17382040
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[2-(2-methoxyethoxy)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202228
1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 145445140
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-propylpropanamide
CID 3148400

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol (CID 138651597) is 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol is COc1ccc(CN2C=C(c3cc(C(F)(F)F)nc(S(=O)(=O)Cn4ncnn4)n3)C=CC2O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol?
The InChIKey is IWRJVKGAUDVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O5S/c1-35-16-5-3-13(7-17(16)36-2)9-30-10-14(4-6-19(30)32)15-8-18(21(22,23)24)28-20(27-15)37(33,34)12-31-26-11-25-29-31/h3-8,10-11,19,32H,9,12H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol?
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol has a molecular weight of 539.50 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfonyl)-6-(trifluoromethyl)pyrimidin-4-yl]-2H-pyridin-2-ol is sourced from PubChem (CID 138651597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).