1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

C20H16ClN5O2 — CID 52944104

IUPAC1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)c21
InChIInChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-14-8-6-13(7-9-14)24-20(27)25-16-5-3-2-4-15(16)21/h2-12H,1H3,(H2,24,25,27)
InChIKeyODGZHMOUXDPUMF-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.06
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52944104) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52944104
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)c21
InChIInChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-14-8-6-13(7-9-14)24-20(27)25-16-5-3-2-4-15(16)21/h2-12H,1H3,(H2,24,25,27)
InChIKeyODGZHMOUXDPUMF-UHFFFAOYSA-N
XLogP5.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
1-{3-[2-Chloro-4-({5-[2-(2-Hydroxyethoxy)ethyl]-5h-Pyrrolo[3,2-D]pyrimidin-4-Yl}amino)phenoxy]phenyl}-3-Cyclohexylurea
CID 59453176
4-(4-(5-Chloro-4-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamino)-3-methoxyphenyl)piperazine-1-carboxamide
CID 45381640
1-[4-[4-[[5-Chloro-4-(8-methoxyimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56677003
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
1-(2-chloro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949611
[2-(2,6-difluorophenoxy)-9-ethyl-9H-purin-8-yl]-(2-chlorophenyl)-amine
CID 24857371
1-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-pyridin-3-yl}-3-(4-trifluoromethoxy-phenyl)-urea
CID 24959759
[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-yl]-[3-methoxy-4-(4-methyl-imidazol-1-yl)-phenyl]-amine
CID 44192598
N4-(2-chloro-6-fluorophenyl)-N7-(2-(dimethylamino)ethyl)-8-methoxyimidazo[1,5-a]quinoxaline-4,7-diamine
CID 44337501
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980
N-(2-chloro-4-{[5-(2-methoxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 52941234

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52944104) is 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)c21.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is ODGZHMOUXDPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-26-11-10-17-18(26)19(23-12-22-17)28-14-8-6-13(7-9-14)24-20(27)25-16-5-3-2-4-15(16)21/h2-12H,1H3,(H2,24,25,27).
What are the key properties of 1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(2-chlorophenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 393.83 g/mol, XLogP of 5.06, 4 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-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52944104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).