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

C31H29F2N5O5S — CID 149413023

About 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

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 (PubChem CID 149413023) has the molecular formula C31H29F2N5O5S and a molecular weight of 621.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 149413023
• Molecular Formula: C31H29F2N5O5S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.19
• IUPAC Name: 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
• SMILES: COCC(=O)Cc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C31H29F2N5O5S/c1-36(2)15-22-27-29(40)38(25-12-13-26(43-4)35-34-25)31(41)37(16-21-23(32)6-5-7-24(21)33)30(27)44-28(22)19-10-8-18(9-11-19)14-20(39)17-42-3/h5-13H,14-17H2,1-4H3
• InChIKey: YRQAERDFAPHFMQ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 108.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC(=O)Cc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 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?

The InChIKey is YRQAERDFAPHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O5S/c1-36(2)15-22-27-29(40)38(25-12-13-26(43-4)35-34-25)31(41)37(16-21-23(32)6-5-7-24(21)33)30(27)44-28(22)19-10-8-18(9-11-19)14-20(39)17-42-3/h5-13H,14-17H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 621.67 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 149413023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).