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

C21H16ClN5O2 — CID 122308884

IUPAC1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN5O2/c22-15-4-3-5-17(12-15)26-21(28)25-16-6-8-18(9-7-16)29-20-13-19(23-14-24-20)27-10-1-2-11-27/h1-14H,(H2,25,26,28)
InChIKeyDGEJMHIASZHMKT-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.36
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (PubChem CID 122308884) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
PubChem CID122308884
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN5O2/c22-15-4-3-5-17(12-15)26-21(28)25-16-6-8-18(9-7-16)29-20-13-19(23-14-24-20)27-10-1-2-11-27/h1-14H,(H2,25,26,28)
InChIKeyDGEJMHIASZHMKT-UHFFFAOYSA-N
XLogP5.36
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122309166
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-(3-chloro-4-fluorophenyl)-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311934
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122308969
2,2-diphenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122308873
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
4-(dimethylamino)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309038
4-cyano-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309040
4-phenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]butanamide
CID 122308856
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea (CID 122308884) is 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is DGEJMHIASZHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-15-4-3-5-17(12-15)26-21(28)25-16-6-8-18(9-7-16)29-20-13-19(23-14-24-20)27-10-1-2-11-27/h1-14H,(H2,25,26,28).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea?
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 405.85 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 122308884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).