1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C27H20ClF2N5O4S — CID 59000907

About 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 59000907) has the molecular formula C27H20ClF2N5O4S and a molecular weight of 584.00 g/mol. Its IUPAC name is 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 59000907
• Molecular Formula: C27H20ClF2N5O4S
• Molecular Weight: 584.00 g/mol
• Exact Mass: 583.09
• IUPAC Name: 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CCl)c(=O)n(-c2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C27H20ClF2N5O4S/c1-39-33-26(37)32-16-10-8-15(9-11-16)23-17(13-28)22-24(36)35(21-7-2-3-12-31-21)27(38)34(25(22)40-23)14-18-19(29)5-4-6-20(18)30/h2-12H,13-14H2,1H3,(H2,32,33,37)
• InChIKey: VBAQQEHMXYOCIG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 107.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.00
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 59000907) is 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CCl)c(=O)n(-c2ccccn2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is VBAQQEHMXYOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N5O4S/c1-39-33-26(37)32-16-10-8-15(9-11-16)23-17(13-28)22-24(36)35(21-7-2-3-12-31-21)27(38)34(25(22)40-23)14-18-19(29)5-4-6-20(18)30/h2-12H,13-14H2,1H3,(H2,32,33,37).

What are the key properties of 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 584.00 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 59000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).