N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide

C13H13N5O3 — CID 18326497

IUPACN-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
SMILESC=CCNc1nc(NC(C)=O)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N5O3/c1-3-6-14-12-10-7-9(18(20)21)4-5-11(10)16-13(17-12)15-8(2)19/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17,19)
InChIKeyNQBHWDYKJDOYSM-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.09
Rot. Bonds5

About N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide

N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide (PubChem CID 18326497) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
PubChem CID18326497
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC NameN-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide
SMILESC=CCNc1nc(NC(C)=O)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H13N5O3/c1-3-6-14-12-10-7-9(18(20)21)4-5-11(10)16-13(17-12)15-8(2)19/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17,19)
InChIKeyNQBHWDYKJDOYSM-UHFFFAOYSA-N
XLogP2.09
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-6-nitro-2-N-prop-2-enylquinazoline-2,4-diamine
CID 18326558
4-(2,2-dimethylhydrazinyl)-6-nitro-N-prop-2-enylquinazolin-2-amine
CID 18326439
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
CID 121002279
N-[4-(butylamino)-6-(4-chlorophenyl)quinazolin-2-yl]acetamide
CID 69015295
2-[[6-nitro-2-(4-phenoxyanilino)quinazolin-4-yl]amino]acetic acid
CID 54581485
4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 57335864
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
N-[4-[2-acetamido-4-(cyclopropylamino)quinazolin-6-yl]phenyl]acetamide
CID 69014977
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
2-ethoxy-N-(2-methyl-6-nitroquinolin-4-yl)propanamide
CID 86793222
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250

Frequently Asked Questions

What is the IUPAC name of N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide?
The IUPAC name of N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide (CID 18326497) is N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide?
The canonical SMILES for N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide is C=CCNc1nc(NC(C)=O)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide?
The InChIKey is NQBHWDYKJDOYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-3-6-14-12-10-7-9(18(20)21)4-5-11(10)16-13(17-12)15-8(2)19/h3-5,7H,1,6H2,2H3,(H2,14,15,16,17,19).
What are the key properties of N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide?
N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide has a molecular weight of 287.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-nitro-4-(prop-2-enylamino)quinazolin-2-yl]acetamide is sourced from PubChem (CID 18326497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).