1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea

C25H32N6O3 — CID 51029973

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc(CCCN4CCOCC4)nc3)cc2)no1
InChIInChI=1S/C25H32N6O3/c1-25(2,3)21-15-23(30-34-21)29-24(32)28-20-8-6-18(7-9-20)19-16-26-22(27-17-19)5-4-10-31-11-13-33-14-12-31/h6-9,15-17H,4-5,10-14H2,1-3H3,(H2,28,29,30,32)
InChIKeyLTZXBGLHIROMLC-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.34
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea (PubChem CID 51029973) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
PubChem CID51029973
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc(CCCN4CCOCC4)nc3)cc2)no1
InChIInChI=1S/C25H32N6O3/c1-25(2,3)21-15-23(30-34-21)29-24(32)28-20-8-6-18(7-9-20)19-16-26-22(27-17-19)5-4-10-31-11-13-33-14-12-31/h6-9,15-17H,4-5,10-14H2,1-3H3,(H2,28,29,30,32)
InChIKeyLTZXBGLHIROMLC-UHFFFAOYSA-N
XLogP4.34
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea (CID 51029973) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc(CCCN4CCOCC4)nc3)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea?
The InChIKey is LTZXBGLHIROMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-25(2,3)21-15-23(30-34-21)29-24(32)28-20-8-6-18(7-9-20)19-16-26-22(27-17-19)5-4-10-31-11-13-33-14-12-31/h6-9,15-17H,4-5,10-14H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea has a molecular weight of 464.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 51029973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).