1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

C23H18N6O2 — CID 58917229

IUPAC1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESC#Cc1cccc(NC(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1
InChIInChI=1S/C23H18N6O2/c1-3-16-6-4-7-18(10-16)27-23(30)28-19-8-5-9-20(11-19)31-22-12-21(24-15-25-22)17-13-26-29(2)14-17/h1,4-15H,2H3,(H2,27,28,30)
InChIKeyIIDOYASGZQMRPG-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.29
Rot. Bonds5

About 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea

1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917229) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917229
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESC#Cc1cccc(NC(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1
InChIInChI=1S/C23H18N6O2/c1-3-16-6-4-7-18(10-16)27-23(30)28-19-8-5-9-20(11-19)31-22-12-21(24-15-25-22)17-13-26-29(2)14-17/h1,4-15H,2H3,(H2,27,28,30)
InChIKeyIIDOYASGZQMRPG-UHFFFAOYSA-N
XLogP4.29
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]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-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917229) is 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is C#Cc1cccc(NC(=O)Nc2cccc(Oc3cc(-c4cnn(C)c4)ncn3)c2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is IIDOYASGZQMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-3-16-6-4-7-18(10-16)27-23(30)28-19-8-5-9-20(11-19)31-22-12-21(24-15-25-22)17-13-26-29(2)14-17/h1,4-15H,2H3,(H2,27,28,30).
What are the key properties of 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 410.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).