1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea

C22H18ClN5O2 — CID 122309284

IUPAC1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H18ClN5O2/c1-15-24-20(28-12-4-5-13-28)14-21(25-15)30-17-10-8-16(9-11-17)26-22(29)27-19-7-3-2-6-18(19)23/h2-14H,1H3,(H2,26,27,29)
InChIKeyHXUCJRFPZIFCAG-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.67
Rot. Bonds5

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

1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122309284) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
PubChem CID122309284
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESCc1nc(Oc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H18ClN5O2/c1-15-24-20(28-12-4-5-13-28)14-21(25-15)30-17-10-8-16(9-11-17)26-22(29)27-19-7-3-2-6-18(19)23/h2-14H,1H3,(H2,26,27,29)
InChIKeyHXUCJRFPZIFCAG-UHFFFAOYSA-N
XLogP5.67
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-naphthalen-2-ylurea
CID 122309272
1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
CID 122310417
1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309542
1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 122309349
2-methyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309202
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-4-phenoxybenzamide
CID 122309414
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]naphthalene-2-carboxamide
CID 122309228
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
1-(2-chlorophenyl)-3-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 56920689
1-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122312948
N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]thiophene-3-carboxamide
CID 122309355
1-(3,5-dimethylphenyl)-3-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122310044

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122309284) is 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is Cc1nc(Oc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is HXUCJRFPZIFCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-15-24-20(28-12-4-5-13-28)14-21(25-15)30-17-10-8-16(9-11-17)26-22(29)27-19-7-3-2-6-18(19)23/h2-14H,1H3,(H2,26,27,29).
What are the key properties of 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 419.87 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122309284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).