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

C20H17N5O2 — CID 52950146

IUPAC1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5O2/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyBVFBTDPKGZCIBA-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.40
Rot. Bonds4

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

1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea (PubChem CID 52950146) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
PubChem CID52950146
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c21
InChIInChI=1S/C20H17N5O2/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26)
InChIKeyBVFBTDPKGZCIBA-UHFFFAOYSA-N
XLogP4.40
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
5-Substituted 1-Phenylbenzimidazole 19
CID 5328509
5-Substituted 1-Phenylbenzimidazole 20
CID 5328510
5-Substituted 1-Phenylbenzimidazole 21
CID 5328511
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
4-{1-ethyl-6-phenoxy-1H-imidazo[4,5-c]pyridin-2-yl}-1,2,5-oxadiazol-3-amine
CID 16099843
N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)acetamide
CID 16099844
N-(4-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)acetamide
CID 16099858
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The IUPAC name of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea (CID 52950146) is 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c21.
What is the InChIKey of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
The InChIKey is BVFBTDPKGZCIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25-12-11-17-18(25)19(22-13-21-17)27-16-9-7-15(8-10-16)24-20(26)23-14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,26).
What are the key properties of 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea?
1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea has a molecular weight of 359.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-phenylurea is sourced from PubChem (CID 52950146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).