1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea

C17H22N4O2 — CID 71867502

IUPAC1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCC(C)(C)O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(21-16(22)20-10-17(2,3)23)13-4-6-14(7-5-13)15-8-18-11-19-9-15/h4-9,11-12,23H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAZBISCRUTBATGC-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.27
Rot. Bonds5

About 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea

1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea (PubChem CID 71867502) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
PubChem CID71867502
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea
SMILESCC(NC(=O)NCC(C)(C)O)c1ccc(-c2cncnc2)cc1
InChIInChI=1S/C17H22N4O2/c1-12(21-16(22)20-10-17(2,3)23)13-4-6-14(7-5-13)15-8-18-11-19-9-15/h4-9,11-12,23H,10H2,1-3H3,(H2,20,21,22)
InChIKeyAZBISCRUTBATGC-UHFFFAOYSA-N
XLogP2.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]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 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea (CID 71867502) is 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea is CC(NC(=O)NCC(C)(C)O)c1ccc(-c2cncnc2)cc1.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
The InChIKey is AZBISCRUTBATGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(21-16(22)20-10-17(2,3)23)13-4-6-14(7-5-13)15-8-18-11-19-9-15/h4-9,11-12,23H,10H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea?
1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea has a molecular weight of 314.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-3-[1-(4-pyrimidin-5-ylphenyl)ethyl]urea is sourced from PubChem (CID 71867502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).