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

C30H26F5N7O4S — CID 155675056

About 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

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 (PubChem CID 155675056) has the molecular formula C30H26F5N7O4S and a molecular weight of 675.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155675056
• Molecular Formula: C30H26F5N7O4S
• Molecular Weight: 675.64 g/mol
• Exact Mass: 675.17
• IUPAC Name: 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
• SMILES: COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NCC(F)(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/C30H26F5N7O4S/c1-40(2)13-19-24-26(43)42(22-11-12-23(46-3)39-38-22)29(45)41(14-18-20(31)5-4-6-21(18)32)27(24)47-25(19)16-7-9-17(10-8-16)37-28(44)36-15-30(33,34)35/h4-12H,13-15H2,1-3H3,(H2,36,37,44)
• InChIKey: BWCRPCZYRKCKQR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NCC(F)(F)F)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of 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?

The InChIKey is BWCRPCZYRKCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N7O4S/c1-40(2)13-19-24-26(43)42(22-11-12-23(46-3)39-38-22)29(45)41(14-18-20(31)5-4-6-21(18)32)27(24)47-25(19)16-7-9-17(10-8-16)37-28(44)36-15-30(33,34)35/h4-12H,13-15H2,1-3H3,(H2,36,37,44).

What are the key properties of 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?

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 has a molecular weight of 675.64 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155675056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).