7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione

C24H22F3N3O5S — CID 86685386

IUPAC7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione
SMILESCOc1ccc(CN2CCc3c([nH]c(=S)n(-c4ccc(OCC(F)(F)F)cc4)c3=O)C2=O)c(OC)c1
InChIInChI=1S/C24H22F3N3O5S/c1-33-17-6-3-14(19(11-17)34-2)12-29-10-9-18-20(22(29)32)28-23(36)30(21(18)31)15-4-7-16(8-5-15)35-13-24(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,36)
InChIKeyJYQMFMMMKMXKFY-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.05
Rot. Bonds7

About 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione

7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione (PubChem CID 86685386) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione
PubChem CID86685386
Molecular FormulaC24H22F3N3O5S
Molecular Weight521.52 g/mol
Exact Mass521.12
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione
SMILESCOc1ccc(CN2CCc3c([nH]c(=S)n(-c4ccc(OCC(F)(F)F)cc4)c3=O)C2=O)c(OC)c1
InChIInChI=1S/C24H22F3N3O5S/c1-33-17-6-3-14(19(11-17)34-2)12-29-10-9-18-20(22(29)32)28-23(36)30(21(18)31)15-4-7-16(8-5-15)35-13-24(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,36)
InChIKeyJYQMFMMMKMXKFY-UHFFFAOYSA-N
XLogP4.05
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
CID 139953981
2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-5-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydroisoquinolin-1-one
CID 166118848
3-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-imidazole-2-thione
CID 81335393
1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione
CID 58996580
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
8-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrazino[2,3-e][1,4]diazepine-6,9-dione
CID 102119190
N-[[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056447
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione (CID 86685386) is 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione is COc1ccc(CN2CCc3c([nH]c(=S)n(-c4ccc(OCC(F)(F)F)cc4)c3=O)C2=O)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione?
The InChIKey is JYQMFMMMKMXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c1-33-17-6-3-14(19(11-17)34-2)12-29-10-9-18-20(22(29)32)28-23(36)30(21(18)31)15-4-7-16(8-5-15)35-13-24(25,26)27/h3-8,11H,9-10,12-13H2,1-2H3,(H,28,36).
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione?
7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione has a molecular weight of 521.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,6-dihydro-1H-pyrido[3,4-d]pyrimidine-4,8-dione is sourced from PubChem (CID 86685386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).