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'}

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Related Compounds

2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
CID 91122676
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 58917179
1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58917270
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 66729141
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 142602260
N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]naphthalene-1-carboxamide
CID 23649066
1-(3-ethynylphenyl)-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 111104602
N-(3-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)oxybenzamide
CID 53021368
N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1H-indole-7-carboxamide
CID 23649174
4-chloro-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 23649362
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66728742

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).