4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one

C23H22N2O5 — CID 151681884

IUPAC4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C[C@H](CO)c2ccc(C#Cc3ccc(C(O)CO)cc3)cc2)c1O
InChIInChI=1S/C23H22N2O5/c26-12-19(11-20-22(29)23(30)25-14-24-20)17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)21(28)13-27/h3-10,14,19,21,26-29H,11-13H2,(H,24,25,30)/t19-,21?/m1/s1
InChIKeyRASCOZNEBTUAJT-YMBRHYMPSA-N
MW406.44 g/mol
LogP1.22
Rot. Bonds6

About 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one

4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 151681884) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID151681884
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C[C@H](CO)c2ccc(C#Cc3ccc(C(O)CO)cc3)cc2)c1O
InChIInChI=1S/C23H22N2O5/c26-12-19(11-20-22(29)23(30)25-14-24-20)17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)21(28)13-27/h3-10,14,19,21,26-29H,11-13H2,(H,24,25,30)/t19-,21?/m1/s1
InChIKeyRASCOZNEBTUAJT-YMBRHYMPSA-N
XLogP1.22
TPSA126.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
CID 142470871
2-fluoro-N-[3-[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
CID 142470913
3-[4-[2-[4-(2-amino-1-hydroxyethyl)phenyl]ethynyl]phenyl]-N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
CID 142471049
N-(2,2-difluoroethyl)-3-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
CID 142471055
4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
CID 142471060
N-(2,2-difluoroethyl)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
CID 142471114
4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146446998
4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146446999
4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447001
4-[2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447197
4-[(2R)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447520
4-[(2R)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-(1-fluoropropan-2-ylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447522

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one (CID 151681884) is 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C[C@H](CO)c2ccc(C#Cc3ccc(C(O)CO)cc3)cc2)c1O.
What is the InChIKey of 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is RASCOZNEBTUAJT-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H22N2O5/c26-12-19(11-20-22(29)23(30)25-14-24-20)17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)21(28)13-27/h3-10,14,19,21,26-29H,11-13H2,(H,24,25,30)/t19-,21?/m1/s1.
What are the key properties of 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 406.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-[2-[4-(1,2-dihydroxyethyl)phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 151681884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).