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

C29H25F4N7O5S — CID 162514316

IUPAC1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H25F4N7O5S/c1-38(2)13-18-23-25(41)40(21-11-12-22(36-35-21)45-27(32)33)29(43)39(14-17-19(30)5-4-6-20(17)31)26(23)46-24(18)15-7-9-16(10-8-15)34-28(42)37-44-3/h4-12,27H,13-14H2,1-3H3,(H2,34,37,42)
InChIKeyGKSAUYOCWFXUSD-UHFFFAOYSA-N
MW659.62 g/mol
LogP4.34
Rot. Bonds10

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

1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 162514316) has the molecular formula C29H25F4N7O5S and a molecular weight of 659.62 g/mol. Its IUPAC name is 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID162514316
Molecular FormulaC29H25F4N7O5S
Molecular Weight659.62 g/mol
Exact Mass659.16
IUPAC Name1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H25F4N7O5S/c1-38(2)13-18-23-25(41)40(21-11-12-22(36-35-21)45-27(32)33)29(43)39(14-17-19(30)5-4-6-20(17)31)26(23)46-24(18)15-7-9-16(10-8-15)34-28(42)37-44-3/h4-12,27H,13-14H2,1-3H3,(H2,34,37,42)
InChIKeyGKSAUYOCWFXUSD-UHFFFAOYSA-N
XLogP4.34
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 162514316) is 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-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(F)F)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is GKSAUYOCWFXUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O5S/c1-38(2)13-18-23-25(41)40(21-11-12-22(36-35-21)45-27(32)33)29(43)39(14-17-19(30)5-4-6-20(17)31)26(23)46-24(18)15-7-9-16(10-8-15)34-28(42)37-44-3/h4-12,27H,13-14H2,1-3H3,(H2,34,37,42).
What are the key properties of 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 659.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-(difluoromethoxy)pyridazin-3-yl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 162514316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).