1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

C23H22N6O3 — CID 122310042

IUPAC1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H22N6O3/c1-3-31-19-9-5-17(6-10-19)27-23(30)28-18-7-11-20(12-8-18)32-22-15-21(25-16(2)26-22)29-14-4-13-24-29/h4-15H,3H2,1-2H3,(H2,27,28,30)
InChIKeyPSSYFTDKQRYUHM-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.81
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122310042) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
PubChem CID122310042
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C23H22N6O3/c1-3-31-19-9-5-17(6-10-19)27-23(30)28-18-7-11-20(12-8-18)32-22-15-21(25-16(2)26-22)29-14-4-13-24-29/h4-15H,3H2,1-2H3,(H2,27,28,30)
InChIKeyPSSYFTDKQRYUHM-UHFFFAOYSA-N
XLogP4.81
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973
1-(3,5-dimethylphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310044
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122310300
2-(4-methylphenoxy)-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122310144
N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-2-phenylbutanamide
CID 122310017
N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 122310015
1-(2,3-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310302
4-fluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309974
4-bromo-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122310307
3-cyclopentyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]propanamide
CID 122310132
1-(4-ethoxyphenyl)-3-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122310797
3,5-dimethyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-1,2-oxazole-4-carboxamide
CID 122310186

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122310042) is 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is CCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)nc(C)n3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is PSSYFTDKQRYUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-3-31-19-9-5-17(6-10-19)27-23(30)28-18-7-11-20(12-8-18)32-22-15-21(25-16(2)26-22)29-14-4-13-24-29/h4-15H,3H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 430.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122310042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).