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

C33H33F2N5O5S — CID 87156117

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 87156117) has the molecular formula C33H33F2N5O5S and a molecular weight of 649.72 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 87156117
• Molecular Formula: C33H33F2N5O5S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.22
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: COCC(C)CNCc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C33H33F2N5O5S/c1-20(19-44-2)16-36-17-24-28-30(41)40(23-8-5-4-6-9-23)33(43)39(18-25-26(34)10-7-11-27(25)35)31(28)46-29(24)21-12-14-22(15-13-21)37-32(42)38-45-3/h4-15,20,36H,16-19H2,1-3H3,(H2,37,38,42)
• InChIKey: LKWQKXPXZAXEEM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 87156117) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

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

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is COCC(C)CNCc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F.

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

The InChIKey is LKWQKXPXZAXEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5S/c1-20(19-44-2)16-36-17-24-28-30(41)40(23-8-5-4-6-9-23)33(43)39(18-25-26(34)10-7-11-27(25)35)31(28)46-29(24)21-12-14-22(15-13-21)37-32(42)38-45-3/h4-15,20,36H,16-19H2,1-3H3,(H2,37,38,42).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 649.72 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 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-[[(3-methoxy-2-methylpropyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 87156117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).