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

C29H31ClF2N4O6 — CID 21089104

IUPAC3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-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(C)O)CN2C(=O)C(C)C(C)O
InChIInChI=1S/C29H31ClF2N4O6/c1-14(16(3)37)27(39)34-13-35(28(40)15(2)17(4)38)24-11-21(8-9-23(24)34)36-18(5)33-26(25(30)29(36)41)42-12-19-6-7-20(31)10-22(19)32/h6-11,14-17,37-38H,12-13H2,1-5H3
InChIKeySIEFFFKWADIKRE-UHFFFAOYSA-N
MW605.04 g/mol
LogP3.72
Rot. Bonds8

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

3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089104) has the molecular formula C29H31ClF2N4O6 and a molecular weight of 605.04 g/mol. Its IUPAC name is 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089104
Molecular FormulaC29H31ClF2N4O6
Molecular Weight605.04 g/mol
Exact Mass604.19
IUPAC Name3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-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(C)O)CN2C(=O)C(C)C(C)O
InChIInChI=1S/C29H31ClF2N4O6/c1-14(16(3)37)27(39)34-13-35(28(40)15(2)17(4)38)24-11-21(8-9-23(24)34)36-18(5)33-26(25(30)29(36)41)42-12-19-6-7-20(31)10-22(19)32/h6-11,14-17,37-38H,12-13H2,1-5H3
InChIKeySIEFFFKWADIKRE-UHFFFAOYSA-N
XLogP3.72
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.04
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089104) is 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-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-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-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(C)O)CN2C(=O)C(C)C(C)O.
What is the InChIKey of 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is SIEFFFKWADIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O6/c1-14(16(3)37)27(39)34-13-35(28(40)15(2)17(4)38)24-11-21(8-9-23(24)34)36-18(5)33-26(25(30)29(36)41)42-12-19-6-7-20(31)10-22(19)32/h6-11,14-17,37-38H,12-13H2,1-5H3.
What are the key properties of 3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[1,3-bis(3-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 605.04 g/mol, XLogP of 3.72, 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-hydroxy-2-methylbutanoyl)-2H-benzimidazol-5-yl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).