3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

C23H19ClF2N4O5 — CID 21089128

IUPAC3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)CO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H19ClF2N4O5/c1-13(32)29-12-30(20(33)9-31)19-6-14(2-5-18(19)29)8-28-11-27-22(21(24)23(28)34)35-10-15-3-4-16(25)7-17(15)26/h2-7,11,31H,8-10,12H2,1H3
InChIKeyWFLZIODYPYWCNK-UHFFFAOYSA-N
MW504.88 g/mol
LogP2.45
Rot. Bonds6

About 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one

3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089128) has the molecular formula C23H19ClF2N4O5 and a molecular weight of 504.88 g/mol. Its IUPAC name is 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089128
Molecular FormulaC23H19ClF2N4O5
Molecular Weight504.88 g/mol
Exact Mass504.10
IUPAC Name3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CN(C(=O)CO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H19ClF2N4O5/c1-13(32)29-12-30(20(33)9-31)19-6-14(2-5-18(19)29)8-28-11-27-22(21(24)23(28)34)35-10-15-3-4-16(25)7-17(15)26/h2-7,11,31H,8-10,12H2,1H3
InChIKeyWFLZIODYPYWCNK-UHFFFAOYSA-N
XLogP2.45
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.88
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089128) is 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CN(C(=O)CO)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is WFLZIODYPYWCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O5/c1-13(32)29-12-30(20(33)9-31)19-6-14(2-5-18(19)29)8-28-11-27-22(21(24)23(28)34)35-10-15-3-4-16(25)7-17(15)26/h2-7,11,31H,8-10,12H2,1H3.
What are the key properties of 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 504.88 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetyl-3-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).