tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate

C15H22N4O3 — CID 178188903

IUPACtert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate
SMILESCC1(C)C/C(=N\O)c2cnc(NC(=O)OC(C)(C)C)nc2C1
InChIInChI=1S/C15H22N4O3/c1-14(2,3)22-13(20)18-12-16-8-9-10(17-12)6-15(4,5)7-11(9)19-21/h8,21H,6-7H2,1-5H3,(H,16,17,18,20)/b19-11+
InChIKeyNWJIRTLBNMQMDX-YBFXNURJSA-N
MW306.37 g/mol
LogP2.97
Rot. Bonds1

About tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate

tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate (PubChem CID 178188903) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate
PubChem CID178188903
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate
SMILESCC1(C)C/C(=N\O)c2cnc(NC(=O)OC(C)(C)C)nc2C1
InChIInChI=1S/C15H22N4O3/c1-14(2,3)22-13(20)18-12-16-8-9-10(17-12)6-15(4,5)7-11(9)19-21/h8,21H,6-7H2,1-5H3,(H,16,17,18,20)/b19-11+
InChIKeyNWJIRTLBNMQMDX-YBFXNURJSA-N
XLogP2.97
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
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tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate (CID 178188903) is tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate is CC1(C)C/C(=N\O)c2cnc(NC(=O)OC(C)(C)C)nc2C1.
What is the InChIKey of tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate?
The InChIKey is NWJIRTLBNMQMDX-YBFXNURJSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-14(2,3)22-13(20)18-12-16-8-9-10(17-12)6-15(4,5)7-11(9)19-21/h8,21H,6-7H2,1-5H3,(H,16,17,18,20)/b19-11+.
What are the key properties of tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate?
tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate has a molecular weight of 306.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5E)-5-hydroxyimino-7,7-dimethyl-6,8-dihydroquinazolin-2-yl]carbamate is sourced from PubChem (CID 178188903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).