1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea

C21H25N7O3 — CID 162668124

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea
SMILESCN1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIInChI=1S/C21H25N7O3/c1-21(2,3)15-11-16(27-31-15)26-20(29)25-14-7-5-13(6-8-14)24-18-17-19(23-12-22-18)28(4)9-10-30-17/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)(H2,25,26,27,29)
InChIKeyWEUGHWMFVZAPGL-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.98
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea (PubChem CID 162668124) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea
PubChem CID162668124
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea
SMILESCN1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIInChI=1S/C21H25N7O3/c1-21(2,3)15-11-16(27-31-15)26-20(29)25-14-7-5-13(6-8-14)24-18-17-19(23-12-22-18)28(4)9-10-30-17/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)(H2,25,26,27,29)
InChIKeyWEUGHWMFVZAPGL-UHFFFAOYSA-N
XLogP3.98
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea (CID 162668124) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea is CN1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea?
The InChIKey is WEUGHWMFVZAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-21(2,3)15-11-16(27-31-15)26-20(29)25-14-7-5-13(6-8-14)24-18-17-19(23-12-22-18)28(4)9-10-30-17/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)(H2,25,26,27,29).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea has a molecular weight of 423.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 162668124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).