5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

C35H29F2N3O4S — CID 10952459

IUPAC5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CNCc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H29F2N3O4S/c1-43-25-15-11-23(12-16-25)32-27(20-38-19-22-7-4-3-5-8-22)31-33(41)40(24-13-17-26(44-2)18-14-24)35(42)39(34(31)45-32)21-28-29(36)9-6-10-30(28)37/h3-18,38H,19-21H2,1-2H3
InChIKeyRGUHFYMAEIKLIM-UHFFFAOYSA-N
MW625.70 g/mol
LogP6.51
Rot. Bonds10

About 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione

5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10952459) has the molecular formula C35H29F2N3O4S and a molecular weight of 625.70 g/mol. Its IUPAC name is 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10952459
Molecular FormulaC35H29F2N3O4S
Molecular Weight625.70 g/mol
Exact Mass625.18
IUPAC Name5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CNCc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H29F2N3O4S/c1-43-25-15-11-23(12-16-25)32-27(20-38-19-22-7-4-3-5-8-22)31-33(41)40(24-13-17-26(44-2)18-14-24)35(42)39(34(31)45-32)21-28-29(36)9-6-10-30(28)37/h3-18,38H,19-21H2,1-2H3
InChIKeyRGUHFYMAEIKLIM-UHFFFAOYSA-N
XLogP6.51
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)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

1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 70180512
1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
CID 161451222
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 87156117
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903
1-[(2,6-difluorophenyl)methyl]-5-[[1-methoxypropan-2-yl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 147857762
3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11134824
1-[4-[3-(1,3-benzodioxol-5-yl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 20691984
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
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388960
ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate
CID 59000835
5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155664333

Frequently Asked Questions

What is the IUPAC name of 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 10952459) is 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CNCc2ccccc2)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RGUHFYMAEIKLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N3O4S/c1-43-25-15-11-23(12-16-25)32-27(20-38-19-22-7-4-3-5-8-22)31-33(41)40(24-13-17-26(44-2)18-14-24)35(42)39(34(31)45-32)21-28-29(36)9-6-10-30(28)37/h3-18,38H,19-21H2,1-2H3.
What are the key properties of 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 625.70 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10952459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).