5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one

C25H22ClF2N5O6 — CID 21089508

IUPAC5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)n(C(=O)CCO)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C25H22ClF2N5O6/c1-29-10-21(36)33-19-8-14(2-5-18(19)32(25(33)38)20(35)6-7-34)11-31-13-30-23(22(26)24(31)37)39-12-15-3-4-16(27)9-17(15)28/h2-5,8-9,13,29,34H,6-7,10-12H2,1H3
InChIKeyFFRAAJLFBOTTOD-UHFFFAOYSA-N
MW561.93 g/mol
LogP1.80
Rot. Bonds9

About 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one

5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one (PubChem CID 21089508) has the molecular formula C25H22ClF2N5O6 and a molecular weight of 561.93 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
PubChem CID21089508
Molecular FormulaC25H22ClF2N5O6
Molecular Weight561.93 g/mol
Exact Mass561.12
IUPAC Name5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one
SMILESCNCC(=O)n1c(=O)n(C(=O)CCO)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C25H22ClF2N5O6/c1-29-10-21(36)33-19-8-14(2-5-18(19)32(25(33)38)20(35)6-7-34)11-31-13-30-23(22(26)24(31)37)39-12-15-3-4-16(27)9-17(15)28/h2-5,8-9,13,29,34H,6-7,10-12H2,1H3
InChIKeyFFRAAJLFBOTTOD-UHFFFAOYSA-N
XLogP1.80
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one (CID 21089508) is 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one is CNCC(=O)n1c(=O)n(C(=O)CCO)c2ccc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.
What is the InChIKey of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?
The InChIKey is FFRAAJLFBOTTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O6/c1-29-10-21(36)33-19-8-14(2-5-18(19)32(25(33)38)20(35)6-7-34)11-31-13-30-23(22(26)24(31)37)39-12-15-3-4-16(27)9-17(15)28/h2-5,8-9,13,29,34H,6-7,10-12H2,1H3.
What are the key properties of 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one?
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one has a molecular weight of 561.93 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1-(3-hydroxypropanoyl)-3-[2-(methylamino)acetyl]benzimidazol-2-one is sourced from PubChem (CID 21089508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).