1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

C21H17ClN6O2 — CID 122309646

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl
InChIInChI=1S/C21H17ClN6O2/c1-14-3-4-16(11-18(14)22)27-21(29)26-15-5-7-17(8-6-15)30-20-12-19(23-13-24-20)28-10-2-9-25-28/h2-13H,1H3,(H2,26,27,29)
InChIKeyIWILYFANCFHOEX-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.06
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea

1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122309646) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
PubChem CID122309646
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl
InChIInChI=1S/C21H17ClN6O2/c1-14-3-4-16(11-18(14)22)27-21(29)26-15-5-7-17(8-6-15)30-20-12-19(23-13-24-20)28-10-2-9-25-28/h2-13H,1H3,(H2,26,27,29)
InChIKeyIWILYFANCFHOEX-UHFFFAOYSA-N
XLogP5.06
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
3-chloro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309917
3-fluoro-4-methyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309820
1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309727
2-chloro-6-fluoro-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309602
4-iodo-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309931
(E)-3-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]prop-2-enamide
CID 122309615
1-(4-ethoxyphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310042
1-(3-chloro-4-fluorophenyl)-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311934
4-phenyl-N-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]butanamide
CID 122309612
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122309646) is 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(-n4cccn4)ncn3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is IWILYFANCFHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-14-3-4-16(11-18(14)22)27-21(29)26-15-5-7-17(8-6-15)30-20-12-19(23-13-24-20)28-10-2-9-25-28/h2-13H,1H3,(H2,26,27,29).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 420.86 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122309646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).