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

C24H19ClF2N4O6 — CID 21089041

IUPAC1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CCO)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C24H19ClF2N4O6/c1-13(33)30-19-5-2-14(8-20(19)31(24(30)36)21(34)6-7-32)10-29-11-17(25)22(28-23(29)35)37-12-15-3-4-16(26)9-18(15)27/h2-5,8-9,11,32H,6-7,10,12H2,1H3
InChIKeyLJLVJRKEERONRB-UHFFFAOYSA-N
MW532.89 g/mol
LogP2.60
Rot. Bonds7

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

1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one (PubChem CID 21089041) has the molecular formula C24H19ClF2N4O6 and a molecular weight of 532.89 g/mol. Its IUPAC name is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one
PubChem CID21089041
Molecular FormulaC24H19ClF2N4O6
Molecular Weight532.89 g/mol
Exact Mass532.10
IUPAC Name1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one
SMILESCC(=O)n1c(=O)n(C(=O)CCO)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21
InChIInChI=1S/C24H19ClF2N4O6/c1-13(33)30-19-5-2-14(8-20(19)31(24(30)36)21(34)6-7-32)10-29-11-17(25)22(28-23(29)35)37-12-15-3-4-16(26)9-18(15)27/h2-5,8-9,11,32H,6-7,10,12H2,1H3
InChIKeyLJLVJRKEERONRB-UHFFFAOYSA-N
XLogP2.60
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.89
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one?
The IUPAC name of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one (CID 21089041) is 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one.
What is the SMILES notation for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one?
The canonical SMILES for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one is CC(=O)n1c(=O)n(C(=O)CCO)c2cc(Cn3cc(Cl)c(OCc4ccc(F)cc4F)nc3=O)ccc21.
What is the InChIKey of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one?
The InChIKey is LJLVJRKEERONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O6/c1-13(33)30-19-5-2-14(8-20(19)31(24(30)36)21(34)6-7-32)10-29-11-17(25)22(28-23(29)35)37-12-15-3-4-16(26)9-18(15)27/h2-5,8-9,11,32H,6-7,10,12H2,1H3.
What are the key properties of 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one?
1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one has a molecular weight of 532.89 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxopyrimidin-1-yl]methyl]-3-(3-hydroxypropanoyl)benzimidazol-2-one is sourced from PubChem (CID 21089041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).