1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C30H35F2N5O6S — CID 53386914

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53386914) has the molecular formula C30H35F2N5O6S and a molecular weight of 631.70 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53386914
• Molecular Formula: C30H35F2N5O6S
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CC(C)(C)O)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C30H35F2N5O6S/c1-30(2,41)17-37-26(38)24-21(15-35(3)13-14-42-4)25(18-9-11-19(12-10-18)33-28(39)34-43-5)44-27(24)36(29(37)40)16-20-22(31)7-6-8-23(20)32/h6-12,41H,13-17H2,1-5H3,(H2,33,34,39)
• InChIKey: HMQGLDJTYFDJPH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 127.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53386914) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(CC(C)(C)O)c(=O)n2Cc1c(F)cccc1F.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is HMQGLDJTYFDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O6S/c1-30(2,41)17-37-26(38)24-21(15-35(3)13-14-42-4)25(18-9-11-19(12-10-18)33-28(39)34-43-5)44-27(24)36(29(37)40)16-20-22(31)7-6-8-23(20)32/h6-12,41H,13-17H2,1-5H3,(H2,33,34,39).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 631.70 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53386914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).