1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

C33H34F2N6O4S — CID 10175541

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 10175541) has the molecular formula C33H34F2N6O4S and a molecular weight of 648.74 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• PubChem CID: 10175541
• Molecular Formula: C33H34F2N6O4S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOCC)c(=O)n(-c2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C33H34F2N6O4S/c1-4-36-32(43)38-22-14-12-21(13-15-22)29-24(19-39(3)17-18-45-5-2)28-30(42)41(27-11-6-7-16-37-27)33(44)40(31(28)46-29)20-23-25(34)9-8-10-26(23)35/h6-16H,4-5,17-20H2,1-3H3,(H2,36,38,43)
• InChIKey: DZBSTSAQZJXWRF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 10175541) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOCC)c(=O)n(-c2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The InChIKey is DZBSTSAQZJXWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O4S/c1-4-36-32(43)38-22-14-12-21(13-15-22)29-24(19-39(3)17-18-45-5-2)28-30(42)41(27-11-6-7-16-37-27)33(44)40(31(28)46-29)20-23-25(34)9-8-10-26(23)35/h6-16H,4-5,17-20H2,1-3H3,(H2,36,38,43).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 648.74 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 10175541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).