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

C21H17ClF2N4O3 — CID 21089118

IUPAC3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CNc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H17ClF2N4O3/c1-12(29)28-11-25-17-6-13(2-5-18(17)28)8-27-10-26-20(19(22)21(27)30)31-9-14-3-4-15(23)7-16(14)24/h2-7,10,25H,8-9,11H2,1H3
InChIKeyGHASMBMWARBASC-UHFFFAOYSA-N
MW446.84 g/mol
LogP3.54
Rot. Bonds5

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

3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089118) has the molecular formula C21H17ClF2N4O3 and a molecular weight of 446.84 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089118
Molecular FormulaC21H17ClF2N4O3
Molecular Weight446.84 g/mol
Exact Mass446.10
IUPAC Name3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCC(=O)N1CNc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C21H17ClF2N4O3/c1-12(29)28-11-25-17-6-13(2-5-18(17)28)8-27-10-26-20(19(22)21(27)30)31-9-14-3-4-15(23)7-16(14)24/h2-7,10,25H,8-9,11H2,1H3
InChIKeyGHASMBMWARBASC-UHFFFAOYSA-N
XLogP3.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089118) is 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CC(=O)N1CNc2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is GHASMBMWARBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3/c1-12(29)28-11-25-17-6-13(2-5-18(17)28)8-27-10-26-20(19(22)21(27)30)31-9-14-3-4-15(23)7-16(14)24/h2-7,10,25H,8-9,11H2,1H3.
What are the key properties of 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 446.84 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydrobenzimidazol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).