N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C15H17N5O5 — CID 3527118

IUPACN-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C15H17N5O5/c1-15(2,3)18-14(23)17-12(21)7-19-8-16-11-6-9(20(24)25)4-5-10(11)13(19)22/h4-6,8H,7H2,1-3H3,(H2,17,18,21,23)
InChIKeyXHDYOAXGVCJLHN-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.93
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 3527118) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID3527118
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC NameN-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C15H17N5O5/c1-15(2,3)18-14(23)17-12(21)7-19-8-16-11-6-9(20(24)25)4-5-10(11)13(19)22/h4-6,8H,7H2,1-3H3,(H2,17,18,21,23)
InChIKeyXHDYOAXGVCJLHN-UHFFFAOYSA-N
XLogP0.93
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(cyclopentylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4636840
N-[(2,4-dimethylphenyl)carbamoyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308269
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-(2,5-diethoxyphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465483
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 3527118) is N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CC(C)(C)NC(=O)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is XHDYOAXGVCJLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-15(2,3)18-14(23)17-12(21)7-19-8-16-11-6-9(20(24)25)4-5-10(11)13(19)22/h4-6,8H,7H2,1-3H3,(H2,17,18,21,23).
What are the key properties of N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 347.33 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 3527118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).