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

C25H23ClF2N4O6 — CID 21089105

IUPAC3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CCO)CN2C(=O)CCO
InChIInChI=1S/C25H23ClF2N4O6/c1-14-29-24(38-12-15-2-3-16(27)10-18(15)28)23(26)25(37)32(14)17-4-5-19-20(11-17)31(22(36)7-9-34)13-30(19)21(35)6-8-33/h2-5,10-11,33-34H,6-9,12-13H2,1H3
InChIKeyHFLCSFSNERELLX-UHFFFAOYSA-N
MW548.93 g/mol
LogP2.45
Rot. Bonds8

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

3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089105) has the molecular formula C25H23ClF2N4O6 and a molecular weight of 548.93 g/mol. Its IUPAC name is 3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089105
Molecular FormulaC25H23ClF2N4O6
Molecular Weight548.93 g/mol
Exact Mass548.13
IUPAC Name3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CCO)CN2C(=O)CCO
InChIInChI=1S/C25H23ClF2N4O6/c1-14-29-24(38-12-15-2-3-16(27)10-18(15)28)23(26)25(37)32(14)17-4-5-19-20(11-17)31(22(36)7-9-34)13-30(19)21(35)6-8-33/h2-5,10-11,33-34H,6-9,12-13H2,1H3
InChIKeyHFLCSFSNERELLX-UHFFFAOYSA-N
XLogP2.45
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 52.45
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(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089105) is 3-[1,3-bis(3-hydroxypropanoyl)-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(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)N(C(=O)CCO)CN2C(=O)CCO.
What is the InChIKey of 3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is HFLCSFSNERELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O6/c1-14-29-24(38-12-15-2-3-16(27)10-18(15)28)23(26)25(37)32(14)17-4-5-19-20(11-17)31(22(36)7-9-34)13-30(19)21(35)6-8-33/h2-5,10-11,33-34H,6-9,12-13H2,1H3.
What are the key properties of 3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 548.93 g/mol, XLogP of 2.45, 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(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).