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

C36H31F2N3O3S — CID 15462660

IUPAC3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C36H31F2N3O3S/c1-39(20-24-10-5-3-6-11-24)22-29-32-34(42)40(21-25-12-7-4-8-13-25)36(43)41(23-28-30(37)14-9-15-31(28)38)35(32)45-33(29)26-16-18-27(44-2)19-17-26/h3-19H,20-23H2,1-2H3
InChIKeySJZZEOSZOLFBGC-UHFFFAOYSA-N
MW623.73 g/mol
LogP6.91
Rot. Bonds10

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

3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 15462660) has the molecular formula C36H31F2N3O3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID15462660
Molecular FormulaC36H31F2N3O3S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC Name3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C36H31F2N3O3S/c1-39(20-24-10-5-3-6-11-24)22-29-32-34(42)40(21-25-12-7-4-8-13-25)36(43)41(23-28-30(37)14-9-15-31(28)38)35(32)45-33(29)26-16-18-27(44-2)19-17-26/h3-19H,20-23H2,1-2H3
InChIKeySJZZEOSZOLFBGC-UHFFFAOYSA-N
XLogP6.91
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(4-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 10100930
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]propanamide
CID 9875078
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]-2-methylpropanamide
CID 9896373
6-(4-Aminophenyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 11017929
2-(2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)-N-(4-methoxyphenyl)acetamide
CID 15989296
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
5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15462657
5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15462663
5-[[Benzyl(methyl)amino]methyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15462665
5-[[Benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 44274227
5-[[Benzyl(methyl)amino]methyl]-3-(4-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 44274228
5-[[Benzyl(methyl)amino]methyl]-3-(3-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 44274229

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 15462660) is 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(Cc2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SJZZEOSZOLFBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N3O3S/c1-39(20-24-10-5-3-6-11-24)22-29-32-34(42)40(21-25-12-7-4-8-13-25)36(43)41(23-28-30(37)14-9-15-31(28)38)35(32)45-33(29)26-16-18-27(44-2)19-17-26/h3-19H,20-23H2,1-2H3.
What are the key properties of 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione?
3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 623.73 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15462660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).