1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea

C28H24N6O3 — CID 10184992

IUPAC1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nccc(-c2ccc3noc(-c4ccc(N5CCOCC5)cc4)c3c2)n1
InChIInChI=1S/C28H24N6O3/c35-28(30-21-4-2-1-3-5-21)32-27-29-13-12-24(31-27)20-8-11-25-23(18-20)26(37-33-25)19-6-9-22(10-7-19)34-14-16-36-17-15-34/h1-13,18H,14-17H2,(H2,29,30,31,32,35)
InChIKeySDGKYABIWSMXPJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.43
Rot. Bonds5

About 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea

1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea (PubChem CID 10184992) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea
PubChem CID10184992
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Name1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nccc(-c2ccc3noc(-c4ccc(N5CCOCC5)cc4)c3c2)n1
InChIInChI=1S/C28H24N6O3/c35-28(30-21-4-2-1-3-5-21)32-27-29-13-12-24(31-27)20-8-11-25-23(18-20)26(37-33-25)19-6-9-22(10-7-19)34-14-16-36-17-15-34/h1-13,18H,14-17H2,(H2,29,30,31,32,35)
InChIKeySDGKYABIWSMXPJ-UHFFFAOYSA-N
XLogP5.43
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Risvodetinib
CID 122650693
4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine
CID 2765355
2-Pyrimidinamine, N-cyclohexyl-4-[3-phenyl-5-(1-piperidinylmethyl)-4-isoxazolyl]-
CID 10093433
3-[4-(Pyrimidine-4-carbonylamino)phenyl]-2,1-benzoxazole-5-carboxylic acid
CID 168280639
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyethyl)quinazolin-4-amine
CID 3232664
N-[4-[[4-(3-amino-6-methyl-[1,2]oxazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-2-methylphenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 145982511
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]-N-methylpiperazine-1-carboxamide
CID 162661313
(3R)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-indol-4-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168281148
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 25206054
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 25206376
(2R,4S,4aS)-11-fluoro-8-(2-(2-hydroxyethylamino)pyrimidin-4-yl)-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 45380496
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-pyrimidin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 58457101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea (CID 10184992) is 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nccc(-c2ccc3noc(-c4ccc(N5CCOCC5)cc4)c3c2)n1.
What is the InChIKey of 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea?
The InChIKey is SDGKYABIWSMXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c35-28(30-21-4-2-1-3-5-21)32-27-29-13-12-24(31-27)20-8-11-25-23(18-20)26(37-33-25)19-6-9-22(10-7-19)34-14-16-36-17-15-34/h1-13,18H,14-17H2,(H2,29,30,31,32,35).
What are the key properties of 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea?
1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea has a molecular weight of 492.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-morpholin-4-ylphenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]-3-phenylurea is sourced from PubChem (CID 10184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).