tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate

C16H20N4O3 — CID 164870318

IUPACtert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc3nc[nH]c(=O)c3c2)C1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-11(8-20)19-10-4-5-13-12(6-10)14(21)18-9-17-13/h4-6,9,11,19H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyJWYIZGUORIPSMA-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate (PubChem CID 164870318) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
PubChem CID164870318
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nametert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc3nc[nH]c(=O)c3c2)C1
InChIInChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-11(8-20)19-10-4-5-13-12(6-10)14(21)18-9-17-13/h4-6,9,11,19H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyJWYIZGUORIPSMA-UHFFFAOYSA-N
XLogP1.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl 3-(1H-indol-5-ylamino)azetidine-1-carboxylate
CID 63303300
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 4-[(7-ethoxy-4-oxo-3H-quinazolin-6-yl)amino]piperidine-1-carboxylate
CID 164869876
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
CID 166538422
tert-butyl 3-[4-(1H-pyrazol-5-yl)anilino]azetidine-1-carboxylate
CID 103645667
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
CID 103818698
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate (CID 164870318) is tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc3nc[nH]c(=O)c3c2)C1.
What is the InChIKey of tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate?
The InChIKey is JWYIZGUORIPSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-16(2,3)23-15(22)20-7-11(8-20)19-10-4-5-13-12(6-10)14(21)18-9-17-13/h4-6,9,11,19H,7-8H2,1-3H3,(H,17,18,21).
What are the key properties of tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 164870318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).