[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea

C23H20N4O3 — CID 143958059

IUPAC[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea
SMILESCC(C)(O)C#Cc1ccc2c(c1)[C@H](NC(N)=O)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H20N4O3/c1-23(2,29)8-7-14-3-5-19-17(9-14)21(27-22(24)28)18-10-15(4-6-20(18)30-19)16-11-25-13-26-12-16/h3-6,9-13,21,29H,1-2H3,(H3,24,27,28)/t21-/m0/s1
InChIKeyFKBULLFAMYEFBR-NRFANRHFSA-N
MW400.44 g/mol
LogP3.13
Rot. Bonds2

About [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea

[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea (PubChem CID 143958059) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea.

Molecular Properties

Compound Name[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea
PubChem CID143958059
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea
SMILESCC(C)(O)C#Cc1ccc2c(c1)[C@H](NC(N)=O)c1cc(-c3cncnc3)ccc1O2
InChIInChI=1S/C23H20N4O3/c1-23(2,29)8-7-14-3-5-19-17(9-14)21(27-22(24)28)18-10-15(4-6-20(18)30-19)16-11-25-13-26-12-16/h3-6,9-13,21,29H,1-2H3,(H3,24,27,28)/t21-/m0/s1
InChIKeyFKBULLFAMYEFBR-NRFANRHFSA-N
XLogP3.13
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea?
The IUPAC name of [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea (CID 143958059) is [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea.
What is the SMILES notation for [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea?
The canonical SMILES for [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea is CC(C)(O)C#Cc1ccc2c(c1)[C@H](NC(N)=O)c1cc(-c3cncnc3)ccc1O2.
What is the InChIKey of [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea?
The InChIKey is FKBULLFAMYEFBR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-23(2,29)8-7-14-3-5-19-17(9-14)21(27-22(24)28)18-10-15(4-6-20(18)30-19)16-11-25-13-26-12-16/h3-6,9-13,21,29H,1-2H3,(H3,24,27,28)/t21-/m0/s1.
What are the key properties of [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea?
[(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea has a molecular weight of 400.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-2-(3-hydroxy-3-methylbut-1-ynyl)-7-pyrimidin-5-yl-9H-xanthen-9-yl]urea is sourced from PubChem (CID 143958059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).