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

C30H28F2N6O6S2 — CID 175331185

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(S(C)(=O)=O)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C30H28F2N6O6S2/c1-36(2)15-21-25-27(39)38(19-12-13-24(33-14-19)46(4,42)43)30(41)37(16-20-22(31)6-5-7-23(20)32)28(25)45-26(21)17-8-10-18(11-9-17)34-29(40)35-44-3/h5-14H,15-16H2,1-4H3,(H2,34,35,40)
InChIKeyKQEWAMHCLXHFSV-UHFFFAOYSA-N
MW670.72 g/mol
LogP3.75
Rot. Bonds9

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 175331185) has the molecular formula C30H28F2N6O6S2 and a molecular weight of 670.72 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID175331185
Molecular FormulaC30H28F2N6O6S2
Molecular Weight670.72 g/mol
Exact Mass670.15
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(S(C)(=O)=O)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C30H28F2N6O6S2/c1-36(2)15-21-25-27(39)38(19-12-13-24(33-14-19)46(4,42)43)30(41)37(16-20-22(31)6-5-7-23(20)32)28(25)45-26(21)17-8-10-18(11-9-17)34-29(40)35-44-3/h5-14H,15-16H2,1-4H3,(H2,34,35,40)
InChIKeyKQEWAMHCLXHFSV-UHFFFAOYSA-N
XLogP3.75
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 53.75
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-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 175331185) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(S(C)(=O)=O)nc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is KQEWAMHCLXHFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O6S2/c1-36(2)15-21-25-27(39)38(19-12-13-24(33-14-19)46(4,42)43)30(41)37(16-20-22(31)6-5-7-23(20)32)28(25)45-26(21)17-8-10-18(11-9-17)34-29(40)35-44-3/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-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 670.72 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 175331185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).