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

C27H29F2N5O6S — CID 59000935

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methoxy-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-methoxy-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 59000935) has the molecular formula C27H29F2N5O6S and a molecular weight of 589.62 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methoxy-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-methoxy-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 59000935
• Molecular Formula: C27H29F2N5O6S
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.18
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methoxy-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(OC)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C27H29F2N5O6S/c1-32(12-13-38-2)14-19-22-24(35)34(40-4)27(37)33(15-18-20(28)6-5-7-21(18)29)25(22)41-23(19)16-8-10-17(11-9-16)30-26(36)31-39-3/h5-11H,12-15H2,1-4H3,(H2,30,31,36)
• InChIKey: AWOINOMMTTZWSW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
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-methoxy-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-methoxy-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 59000935) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methoxy-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-methoxy-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-methoxy-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(OC)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is AWOINOMMTTZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O6S/c1-32(12-13-38-2)14-19-22-24(35)34(40-4)27(37)33(15-18-20(28)6-5-7-21(18)29)25(22)41-23(19)16-8-10-17(11-9-16)30-26(36)31-39-3/h5-11H,12-15H2,1-4H3,(H2,30,31,36).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methoxy-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-methoxy-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 589.62 g/mol, XLogP of 3.04, 11 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]-3-methoxy-5-[[2-methoxyethyl(methyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 59000935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).