tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate

C20H21N3O5 — CID 11069005

IUPACtert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-20(2,3)28-18(24)12-17-15-6-4-5-7-16(15)21-19(25)22(17)13-8-10-14(11-9-13)23(26)27/h4-11,17H,12H2,1-3H3,(H,21,25)
InChIKeyXNWBMHKIAXFMQQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate

tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate (PubChem CID 11069005) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
PubChem CID11069005
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nametert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O5/c1-20(2,3)28-18(24)12-17-15-6-4-5-7-16(15)21-19(25)22(17)13-8-10-14(11-9-13)23(26)27/h4-11,17H,12H2,1-3H3,(H,21,25)
InChIKeyXNWBMHKIAXFMQQ-UHFFFAOYSA-N
XLogP4.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylimino]-3-phenyl-1,4-dihydroquinazolin-4-yl]acetate
CID 135971403
Ethyl 1,4,5-trimethyl-6-(2-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 122196185
Methyl 2-[3-(4-fluorophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 15831703
Methanol;methyl 2-[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-4-yl]acetate
CID 145629834
methyl 2-[(4S)-1-benzyl-8-fluoro-2-oxo-3,4-dihydroquinazolin-4-yl]acetate
CID 170783614
Ethyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 10968918
methyl (11bS,12S,13R)-13-(2-methoxy-2-oxoethyl)-6-oxo-7,11b,12,13-tetrahydroquinolino[1,2-c]quinazoline-12-carboxylate
CID 15831699
Tert-butyl 2-(2-oxo-3-phenyl-1,4-dihydroquinazolin-4-yl)acetate
CID 15880523
Tert-butyl 2-(3-cyclohexyl-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 15880525
Ethyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate
CID 134915248
Ethyl 2-(3-cyclohexyl-2-oxo-1,4-dihydroquinazolin-4-yl)acetate
CID 134915410
Butyl 2-(3-phenyl-2-sulfanylidene-1,4-dihydroquinazolin-4-yl)acetate
CID 139224996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate (CID 11069005) is tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate is CC(C)(C)OC(=O)CC1c2ccccc2NC(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
The InChIKey is XNWBMHKIAXFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-20(2,3)28-18(24)12-17-15-6-4-5-7-16(15)21-19(25)22(17)13-8-10-14(11-9-13)23(26)27/h4-11,17H,12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate?
tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate has a molecular weight of 383.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-nitrophenyl)-2-oxo-1,4-dihydroquinazolin-4-yl]acetate is sourced from PubChem (CID 11069005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).