5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one

C27H29N3O4 — CID 137230290

IUPAC5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one
SMILESCC(O)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C27H29N3O4/c1-19(31)24(25-26(32)27(33)29-18-28-25)16-22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)17-30-12-14-34-15-13-30/h4-11,18-19,24,31-32H,12-17H2,1H3,(H,28,29,33)
InChIKeyZFWQMQOIYOBJHO-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.41
Rot. Bonds6

About 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one

5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one (PubChem CID 137230290) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one
PubChem CID137230290
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one
SMILESCC(O)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C27H29N3O4/c1-19(31)24(25-26(32)27(33)29-18-28-25)16-22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)17-30-12-14-34-15-13-30/h4-11,18-19,24,31-32H,12-17H2,1H3,(H,28,29,33)
InChIKeyZFWQMQOIYOBJHO-UHFFFAOYSA-N
XLogP2.41
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
CID 142470956
5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one
CID 142470912
N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
CID 142470993
N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide
CID 146447747
4-[(2S)-3-[[(2R)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447091
N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
CID 146447116
4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
CID 146617392
4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447269
4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447196
4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447155
4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447182
5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
CID 146447220

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one (CID 137230290) is 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one is CC(O)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one?
The InChIKey is ZFWQMQOIYOBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19(31)24(25-26(32)27(33)29-18-28-25)16-22-8-4-20(5-9-22)2-3-21-6-10-23(11-7-21)17-30-12-14-34-15-13-30/h4-11,18-19,24,31-32H,12-17H2,1H3,(H,28,29,33).
What are the key properties of 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one?
5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 459.55 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137230290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).