6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione

C13H12N6O4 — CID 141131506

IUPAC6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(NCCc3cnc[nH]3)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H12N6O4/c20-12-8-3-10(15-2-1-7-5-14-6-16-7)11(19(22)23)4-9(8)17-13(21)18-12/h3-6,15H,1-2H2,(H,14,16)(H2,17,18,20,21)
InChIKeyRCJVGFUJMBYTFU-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.50
Rot. Bonds5

About 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione

6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione (PubChem CID 141131506) has the molecular formula C13H12N6O4 and a molecular weight of 316.28 g/mol. Its IUPAC name is 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
PubChem CID141131506
Molecular FormulaC13H12N6O4
Molecular Weight316.28 g/mol
Exact Mass316.09
IUPAC Name6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(NCCc3cnc[nH]3)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H12N6O4/c20-12-8-3-10(15-2-1-7-5-14-6-16-7)11(19(22)23)4-9(8)17-13(21)18-12/h3-6,15H,1-2H2,(H,14,16)(H2,17,18,20,21)
InChIKeyRCJVGFUJMBYTFU-UHFFFAOYSA-N
XLogP0.50
TPSA149.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
6-[(1-hydroxy-2-methylpropan-2-yl)amino]-7-nitro-1H-quinazoline-2,4-dione
CID 141131485
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79175854
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline
CID 104835994
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944
N-[7-nitro-2,4-dioxo-6-[2-(2-oxo-1,3-dihydroimidazol-4-yl)ethylamino]-1H-quinazolin-3-yl]methanesulfonamide
CID 11647544
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 40559388
4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65232187
7-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137275485
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991
5-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236539

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione?
The IUPAC name of 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione (CID 141131506) is 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(NCCc3cnc[nH]3)c([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione?
The InChIKey is RCJVGFUJMBYTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c20-12-8-3-10(15-2-1-7-5-14-6-16-7)11(19(22)23)4-9(8)17-13(21)18-12/h3-6,15H,1-2H2,(H,14,16)(H2,17,18,20,21).
What are the key properties of 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione?
6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione has a molecular weight of 316.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 141131506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).