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

C29H24F2N4O5 — CID 73335348

IUPAC2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C6)nc5c4F)cc3)cc2)[nH]1
InChIInChI=1S/C29H24F2N4O5/c30-20-12-21-27(35-29(33-21)40-19-11-22(37)23(13-36)39-14-19)26(31)25(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-32-10-9-24(38)34-28/h1-10,12,19,22-23,36-37H,11,13-14H2,(H,33,35)(H,32,34,38)/t19-,22+,23-/m1/s1
InChIKeyHSTMBRCZHUBWHT-WTIAFYNJSA-N
MW546.53 g/mol
LogP3.81
Rot. Bonds6

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

2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 73335348) has the molecular formula C29H24F2N4O5 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
PubChem CID73335348
Molecular FormulaC29H24F2N4O5
Molecular Weight546.53 g/mol
Exact Mass546.17
IUPAC Name2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C6)nc5c4F)cc3)cc2)[nH]1
InChIInChI=1S/C29H24F2N4O5/c30-20-12-21-27(35-29(33-21)40-19-11-22(37)23(13-36)39-14-19)26(31)25(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-32-10-9-24(38)34-28/h1-10,12,19,22-23,36-37H,11,13-14H2,(H,33,35)(H,32,34,38)/t19-,22+,23-/m1/s1
InChIKeyHSTMBRCZHUBWHT-WTIAFYNJSA-N
XLogP3.81
TPSA133.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (CID 73335348) is 2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-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](O)C6)nc5c4F)cc3)cc2)[nH]1.
What is the InChIKey of 2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is HSTMBRCZHUBWHT-WTIAFYNJSA-N. The full InChI is InChI=1S/C29H24F2N4O5/c30-20-12-21-27(35-29(33-21)40-19-11-22(37)23(13-36)39-14-19)26(31)25(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-32-10-9-24(38)34-28/h1-10,12,19,22-23,36-37H,11,13-14H2,(H,33,35)(H,32,34,38)/t19-,22+,23-/m1/s1.
What are the key properties of 2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
2-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 546.53 g/mol, XLogP of 3.81, 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,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 73335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).