6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H20F3N3O3S — CID 135947062

IUPAC6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)s2)cc1OC
InChIInChI=1S/C21H20F3N3O3S/c1-29-16-5-3-12(9-17(16)30-2)18-6-4-13(31-18)10-27-8-7-15-14(11-27)19(28)26-20(25-15)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28)
InChIKeyAMWXPJNIZFRJLN-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.09
Rot. Bonds5

About 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947062) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947062
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)s2)cc1OC
InChIInChI=1S/C21H20F3N3O3S/c1-29-16-5-3-12(9-17(16)30-2)18-6-4-13(31-18)10-27-8-7-15-14(11-27)19(28)26-20(25-15)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28)
InChIKeyAMWXPJNIZFRJLN-UHFFFAOYSA-N
XLogP4.09
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946922
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947060
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947067
2-tert-butyl-6-[[5-(2-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946981
2-amino-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947045
2-tert-butyl-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
2-tert-butyl-6-[(5-methylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861176
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947003
2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947013
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917210
6-[(3,4-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918407
6-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946442

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947062) is 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2ccc(CN3CCc4nc(C(F)(F)F)[nH]c(=O)c4C3)s2)cc1OC.
What is the InChIKey of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AMWXPJNIZFRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-29-16-5-3-12(9-17(16)30-2)18-6-4-13(31-18)10-27-8-7-15-14(11-27)19(28)26-20(25-15)21(22,23)24/h3-6,9H,7-8,10-11H2,1-2H3,(H,25,26,28).
What are the key properties of 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 451.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).