2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

C28H22F2N4O5 — CID 73211766

IUPAC2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(O[C@@H]6CO[C@H](CO)[C@H]6O)nc5c4F)cc3)cc2)[nH]1
InChIInChI=1S/C28H22F2N4O5/c29-18-11-19-25(34-28(32-19)39-21-13-38-20(12-35)26(21)37)24(30)23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)27-31-10-9-22(36)33-27/h1-11,20-21,26,35,37H,12-13H2,(H,32,34)(H,31,33,36)/t20-,21-,26-/m1/s1
InChIKeyYZRNHGZSICDTGW-IPVFLDMMSA-N
MW532.50 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 73211766) has the molecular formula C28H22F2N4O5 and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
PubChem CID73211766
Molecular FormulaC28H22F2N4O5
Molecular Weight532.50 g/mol
Exact Mass532.16
IUPAC Name2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(O[C@@H]6CO[C@H](CO)[C@H]6O)nc5c4F)cc3)cc2)[nH]1
InChIInChI=1S/C28H22F2N4O5/c29-18-11-19-25(34-28(32-19)39-21-13-38-20(12-35)26(21)37)24(30)23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)27-31-10-9-22(36)33-27/h1-11,20-21,26,35,37H,12-13H2,(H,32,34)(H,31,33,36)/t20-,21-,26-/m1/s1
InChIKeyYZRNHGZSICDTGW-IPVFLDMMSA-N
XLogP3.42
TPSA133.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (CID 73211766) is 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is O=c1ccnc(-c2ccc(-c3ccc(-c4c(F)cc5[nH]c(O[C@@H]6CO[C@H](CO)[C@H]6O)nc5c4F)cc3)cc2)[nH]1.
What is the InChIKey of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is YZRNHGZSICDTGW-IPVFLDMMSA-N. The full InChI is InChI=1S/C28H22F2N4O5/c29-18-11-19-25(34-28(32-19)39-21-13-38-20(12-35)26(21)37)24(30)23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)27-31-10-9-22(36)33-27/h1-11,20-21,26,35,37H,12-13H2,(H,32,34)(H,31,33,36)/t20-,21-,26-/m1/s1.
What are the key properties of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 532.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 73211766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).