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

C25H25ClF2N6O4 — CID 21089110

IUPAC3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCNCC(=O)N1CN(C(=O)CNC)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H25ClF2N6O4/c1-29-9-21(35)33-14-34(22(36)10-30-2)20-7-15(3-6-19(20)33)11-32-13-31-24(23(26)25(32)37)38-12-16-4-5-17(27)8-18(16)28/h3-8,13,29-30H,9-12,14H2,1-2H3
InChIKeyBPHXAIFEAIULIA-UHFFFAOYSA-N
MW546.96 g/mol
LogP1.88
Rot. Bonds9

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

3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (PubChem CID 21089110) 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]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
PubChem CID21089110
Molecular FormulaC25H25ClF2N6O4
Molecular Weight546.96 g/mol
Exact Mass546.16
IUPAC Name3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
SMILESCNCC(=O)N1CN(C(=O)CNC)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C25H25ClF2N6O4/c1-29-9-21(35)33-14-34(22(36)10-30-2)20-7-15(3-6-19(20)33)11-32-13-31-24(23(26)25(32)37)38-12-16-4-5-17(27)8-18(16)28/h3-8,13,29-30H,9-12,14H2,1-2H3
InChIKeyBPHXAIFEAIULIA-UHFFFAOYSA-N
XLogP1.88
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 51.88
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]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The IUPAC name of 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one (CID 21089110) is 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one.
What is the SMILES notation for 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The canonical SMILES for 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is CNCC(=O)N1CN(C(=O)CNC)c2cc(Cn3cnc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
The InChIKey is BPHXAIFEAIULIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O4/c1-29-9-21(35)33-14-34(22(36)10-30-2)20-7-15(3-6-19(20)33)11-32-13-31-24(23(26)25(32)37)38-12-16-4-5-17(27)8-18(16)28/h3-8,13,29-30H,9-12,14H2,1-2H3.
What are the key properties of 3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one?
3-[[1,3-bis[2-(methylamino)acetyl]-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one has a molecular weight of 546.96 g/mol, XLogP of 1.88, 9 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]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one is sourced from PubChem (CID 21089110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).