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

C27H27ClF2N4O6 — CID 21089102

IUPAC3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-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)C(C)(C)O)CN2C(=O)C(C)(C)O
InChIInChI=1S/C27H27ClF2N4O6/c1-14-31-22(40-12-15-6-7-16(29)10-18(15)30)21(28)23(35)34(14)17-8-9-19-20(11-17)33(25(37)27(4,5)39)13-32(19)24(36)26(2,3)38/h6-11,38-39H,12-13H2,1-5H3
InChIKeyAJGDVDHQCWAFGP-UHFFFAOYSA-N
MW576.98 g/mol
LogP3.23
Rot. Bonds6

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

3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089102) has the molecular formula C27H27ClF2N4O6 and a molecular weight of 576.98 g/mol. Its IUPAC name is 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089102
Molecular FormulaC27H27ClF2N4O6
Molecular Weight576.98 g/mol
Exact Mass576.16
IUPAC Name3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-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)C(C)(C)O)CN2C(=O)C(C)(C)O
InChIInChI=1S/C27H27ClF2N4O6/c1-14-31-22(40-12-15-6-7-16(29)10-18(15)30)21(28)23(35)34(14)17-8-9-19-20(11-17)33(25(37)27(4,5)39)13-32(19)24(36)26(2,3)38/h6-11,38-39H,12-13H2,1-5H3
InChIKeyAJGDVDHQCWAFGP-UHFFFAOYSA-N
XLogP3.23
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.98
LogP ≤ 53.23
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-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089102) is 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-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-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-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)C(C)(C)O)CN2C(=O)C(C)(C)O.
What is the InChIKey of 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is AJGDVDHQCWAFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O6/c1-14-31-22(40-12-15-6-7-16(29)10-18(15)30)21(28)23(35)34(14)17-8-9-19-20(11-17)33(25(37)27(4,5)39)13-32(19)24(36)26(2,3)38/h6-11,38-39H,12-13H2,1-5H3.
What are the key properties of 3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1,3-bis(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 576.98 g/mol, XLogP of 3.23, 6 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-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).