1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione

C27H22F2N4O3S — CID 168952945

IUPAC1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCc1c(-c2ccc(C)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C27H22F2N4O3S/c1-4-17-23-25(34)33(21-12-13-22(36-3)31-30-21)27(35)32(14-18-19(28)6-5-7-20(18)29)26(23)37-24(17)16-10-8-15(2)9-11-16/h5-13H,4,14H2,1-3H3
InChIKeyZZYAMAYVYSCAKG-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.88
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 168952945) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID168952945
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCc1c(-c2ccc(C)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C27H22F2N4O3S/c1-4-17-23-25(34)33(21-12-13-22(36-3)31-30-21)27(35)32(14-18-19(28)6-5-7-20(18)29)26(23)37-24(17)16-10-8-15(2)9-11-16/h5-13H,4,14H2,1-3H3
InChIKeyZZYAMAYVYSCAKG-UHFFFAOYSA-N
XLogP4.88
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155675058
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 171490503
6-bromo-5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 171490481
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 149413023
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[2-(dimethylamino)ethyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 172851677
1-(2,2-difluoroethyl)-3-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-(methylaminomethyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]urea
CID 155675053
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-1-methoxyurea
CID 176847969
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 155675056
6-(4-aminophenyl)-3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 162514359
5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid
CID 175331166
1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 165401814
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxo-3-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 162514345

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 168952945) is 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione is CCc1c(-c2ccc(C)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZZYAMAYVYSCAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-4-17-23-25(34)33(21-12-13-22(36-3)31-30-21)27(35)32(14-18-19(28)6-5-7-20(18)29)26(23)37-24(17)16-10-8-15(2)9-11-16/h5-13H,4,14H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 168952945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).