2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide

C30H29F2N3O7S — CID 138697875

IUPAC2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O
InChIInChI=1S/C30H29F2N3O7S/c1-17(2)42-16-26-34-29(37)27(30(38)35(26)25(15-41-3)19-12-20(31)14-21(32)13-19)43(39,40)22-10-8-18(9-11-22)23-6-4-5-7-24(23)28(33)36/h4-14,17,25,37H,15-16H2,1-3H3,(H2,33,36)/t25-/m0/s1
InChIKeyNMUKAVFAFTZCCU-VWLOTQADSA-N
MW613.64 g/mol
LogP3.99
Rot. Bonds11

About 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide

2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide (PubChem CID 138697875) has the molecular formula C30H29F2N3O7S and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
PubChem CID138697875
Molecular FormulaC30H29F2N3O7S
Molecular Weight613.64 g/mol
Exact Mass613.17
IUPAC Name2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide
SMILESCOC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O
InChIInChI=1S/C30H29F2N3O7S/c1-17(2)42-16-26-34-29(37)27(30(38)35(26)25(15-41-3)19-12-20(31)14-21(32)13-19)43(39,40)22-10-8-18(9-11-22)23-6-4-5-7-24(23)28(33)36/h4-14,17,25,37H,15-16H2,1-3H3,(H2,33,36)/t25-/m0/s1
InChIKeyNMUKAVFAFTZCCU-VWLOTQADSA-N
XLogP3.99
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?
The IUPAC name of 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide (CID 138697875) is 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide is COC[C@@H](c1cc(F)cc(F)c1)n1c(COC(C)C)nc(O)c(S(=O)(=O)c2ccc(-c3ccccc3C(N)=O)cc2)c1=O.
What is the InChIKey of 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?
The InChIKey is NMUKAVFAFTZCCU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29F2N3O7S/c1-17(2)42-16-26-34-29(37)27(30(38)35(26)25(15-41-3)19-12-20(31)14-21(32)13-19)43(39,40)22-10-8-18(9-11-22)23-6-4-5-7-24(23)28(33)36/h4-14,17,25,37H,15-16H2,1-3H3,(H2,33,36)/t25-/m0/s1.
What are the key properties of 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide?
2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide has a molecular weight of 613.64 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1R)-1-(3,5-difluorophenyl)-2-methoxyethyl]-4-hydroxy-6-oxo-2-(propan-2-yloxymethyl)pyrimidin-5-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 138697875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).