1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C32H34F2N6O5S — CID 127054000

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 127054000) has the molecular formula C32H34F2N6O5S and a molecular weight of 652.72 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-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 127054000
• Molecular Formula: C32H34F2N6O5S
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CCOCCN(C)CC1=C(c2ccc(NC(=O)NOC)cc2)SC2C1C(=O)N(c1ccccn1)C(=O)N2Cc1c(F)cccc1F
• InChI: InChI=1S/C32H34F2N6O5S/c1-4-45-17-16-38(2)18-23-27-29(41)40(26-10-5-6-15-35-26)32(43)39(19-22-24(33)8-7-9-25(22)34)30(27)46-28(23)20-11-13-21(14-12-20)36-31(42)37-44-3/h5-15,27,30H,4,16-19H2,1-3H3,(H2,36,37,42)
• InChIKey: WPQRZSAXJPSWGV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 127054000) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

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-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CCOCCN(C)CC1=C(c2ccc(NC(=O)NOC)cc2)SC2C1C(=O)N(c1ccccn1)C(=O)N2Cc1c(F)cccc1F.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is WPQRZSAXJPSWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O5S/c1-4-45-17-16-38(2)18-23-27-29(41)40(26-10-5-6-15-35-26)32(43)39(19-22-24(33)8-7-9-25(22)34)30(27)46-28(23)20-11-13-21(14-12-20)36-31(42)37-44-3/h5-15,27,30H,4,16-19H2,1-3H3,(H2,36,37,42).

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-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-2,4-dioxo-3-pyridin-2-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 652.72 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-yl-4a,7a-dihydrothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 127054000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).