3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C25H25ClF2N6O4 — CID 21089109

IUPAC3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCNCC(=O)N1CN(C(=O)CNC)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H25ClF2N6O4/c1-14-31-24(38-12-15-4-5-16(27)8-18(15)28)23(26)25(37)34(14)17-6-7-19-20(9-17)33(22(36)11-30-3)13-32(19)21(35)10-29-2/h4-9,29-30H,10-13H2,1-3H3
InChIKeyALBPZKGTDUKISB-UHFFFAOYSA-N
MW546.96 g/mol
LogP2.13
Rot. Bonds8

About 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089109) has the molecular formula C25H25ClF2N6O4 and a molecular weight of 546.96 g/mol. Its IUPAC name is 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089109
Molecular FormulaC25H25ClF2N6O4
Molecular Weight546.96 g/mol
Exact Mass546.16
IUPAC Name3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCNCC(=O)N1CN(C(=O)CNC)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H25ClF2N6O4/c1-14-31-24(38-12-15-4-5-16(27)8-18(15)28)23(26)25(37)34(14)17-6-7-19-20(9-17)33(22(36)11-30-3)13-32(19)21(35)10-29-2/h4-9,29-30H,10-13H2,1-3H3
InChIKeyALBPZKGTDUKISB-UHFFFAOYSA-N
XLogP2.13
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089109) is 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is CNCC(=O)N1CN(C(=O)CNC)c2cc(-n3c(C)nc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is ALBPZKGTDUKISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O4/c1-14-31-24(38-12-15-4-5-16(27)8-18(15)28)23(26)25(37)34(14)17-6-7-19-20(9-17)33(22(36)11-30-3)13-32(19)21(35)10-29-2/h4-9,29-30H,10-13H2,1-3H3.
What are the key properties of 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 546.96 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).