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

C30H28F2N6O5S — CID 10371708

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 10371708) has the molecular formula C30H28F2N6O5S and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 10371708
• Molecular Formula: C30H28F2N6O5S
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.18
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C30H28F2N6O5S/c1-36(2)15-21-25-27(39)38(19-12-13-24(42-3)33-14-19)30(41)37(16-20-22(31)6-5-7-23(20)32)28(25)44-26(21)17-8-10-18(11-9-17)34-29(40)35-43-4/h5-14H,15-16H2,1-4H3,(H2,34,35,40)
• InChIKey: DUZGTINKFAHXDT-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	4.36
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]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 10371708) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-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]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is DUZGTINKFAHXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O5S/c1-36(2)15-21-25-27(39)38(19-12-13-24(42-3)33-14-19)30(41)37(16-20-22(31)6-5-7-23(20)32)28(25)44-26(21)17-8-10-18(11-9-17)34-29(40)35-43-4/h5-14H,15-16H2,1-4H3,(H2,34,35,40).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 622.65 g/mol, XLogP of 4.36, 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-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 10371708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).