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

C31H28F5N7O6S — CID 165412728

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H28F5N7O6S/c1-41(13-14-49-31(34,35)36)15-20-25-27(44)43(23-11-12-24(47-2)39-38-23)30(46)42(16-19-21(32)5-4-6-22(19)33)28(25)50-26(20)17-7-9-18(10-8-17)37-29(45)40-48-3/h4-12H,13-16H2,1-3H3,(H2,37,40,45)
InChIKeyDHHVWOROTLFBDK-UHFFFAOYSA-N
MW721.67 g/mol
LogP4.66
Rot. Bonds12

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 165412728) has the molecular formula C31H28F5N7O6S and a molecular weight of 721.67 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID165412728
Molecular FormulaC31H28F5N7O6S
Molecular Weight721.67 g/mol
Exact Mass721.17
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H28F5N7O6S/c1-41(13-14-49-31(34,35)36)15-20-25-27(44)43(23-11-12-24(47-2)39-38-23)30(46)42(16-19-21(32)5-4-6-22(19)33)28(25)50-26(20)17-7-9-18(10-8-17)37-29(45)40-48-3/h4-12H,13-16H2,1-3H3,(H2,37,40,45)
InChIKeyDHHVWOROTLFBDK-UHFFFAOYSA-N
XLogP4.66
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]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-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 165412728) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]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-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]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-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOC(F)(F)F)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is DHHVWOROTLFBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N7O6S/c1-41(13-14-49-31(34,35)36)15-20-25-27(44)43(23-11-12-24(47-2)39-38-23)30(46)42(16-19-21(32)5-4-6-22(19)33)28(25)50-26(20)17-7-9-18(10-8-17)37-29(45)40-48-3/h4-12H,13-16H2,1-3H3,(H2,37,40,45).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 721.67 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-[[methyl-[2-(trifluoromethoxy)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 165412728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).