1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea

C23H24N6O2 — CID 162665867

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(CNc3ncnc4ccccc34)c2)no1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)19-12-20(29-31-19)28-22(30)27-16-8-6-7-15(11-16)13-24-21-17-9-4-5-10-18(17)25-14-26-21/h4-12,14H,13H2,1-3H3,(H,24,25,26)(H2,27,28,29,30)
InChIKeyFDODQZQCGBDJSV-UHFFFAOYSA-N
MW416.49 g/mol
LogP5.17
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea (PubChem CID 162665867) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea
PubChem CID162665867
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(CNc3ncnc4ccccc34)c2)no1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)19-12-20(29-31-19)28-22(30)27-16-8-6-7-15(11-16)13-24-21-17-9-4-5-10-18(17)25-14-26-21/h4-12,14H,13H2,1-3H3,(H,24,25,26)(H2,27,28,29,30)
InChIKeyFDODQZQCGBDJSV-UHFFFAOYSA-N
XLogP5.17
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea (CID 162665867) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(CNc3ncnc4ccccc34)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea?
The InChIKey is FDODQZQCGBDJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2,3)19-12-20(29-31-19)28-22(30)27-16-8-6-7-15(11-16)13-24-21-17-9-4-5-10-18(17)25-14-26-21/h4-12,14H,13H2,1-3H3,(H,24,25,26)(H2,27,28,29,30).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea has a molecular weight of 416.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(quinazolin-4-ylamino)methyl]phenyl]urea is sourced from PubChem (CID 162665867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).