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

C29H29N5O3 — CID 142470956

IUPAC5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)Cc2cnc[nH]2)c1O
InChIInChI=1S/C29H29N5O3/c35-28-27(32-20-33-29(28)36)25(16-26-17-30-19-31-26)15-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)18-34-11-13-37-14-12-34/h3-10,17,19-20,25,35H,11-16,18H2,(H,30,31)(H,32,33,36)
InChIKeyNBAMKOZTBUKQGM-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.00
Rot. Bonds7

About 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

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 (PubChem CID 142470956) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
PubChem CID142470956
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)Cc2cnc[nH]2)c1O
InChIInChI=1S/C29H29N5O3/c35-28-27(32-20-33-29(28)36)25(16-26-17-30-19-31-26)15-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)18-34-11-13-37-14-12-34/h3-10,17,19-20,25,35H,11-16,18H2,(H,30,31)(H,32,33,36)
InChIKeyNBAMKOZTBUKQGM-UHFFFAOYSA-N
XLogP3.00
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]cnc(C(Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)Cc2cnc[nH]2)c1O.
What is the InChIKey of 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?
The InChIKey is NBAMKOZTBUKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c35-28-27(32-20-33-29(28)36)25(16-26-17-30-19-31-26)15-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)18-34-11-13-37-14-12-34/h3-10,17,19-20,25,35H,11-16,18H2,(H,30,31)(H,32,33,36).
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142470956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).