3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine

C13H17N5O2 — CID 65191719

IUPAC3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
SMILESCC(C)C(CN)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H17N5O2/c1-8(2)12(6-14)17-13-10-5-9(18(19)20)3-4-11(10)15-7-16-13/h3-5,7-8,12H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyOIXDSVIOPJQXBO-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.93
Rot. Bonds5

About 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine

3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine (PubChem CID 65191719) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
PubChem CID65191719
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
SMILESCC(C)C(CN)Nc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H17N5O2/c1-8(2)12(6-14)17-13-10-5-9(18(19)20)3-4-11(10)15-7-16-13/h3-5,7-8,12H,6,14H2,1-2H3,(H,15,16,17)
InChIKeyOIXDSVIOPJQXBO-UHFFFAOYSA-N
XLogP1.93
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
1-cyclopropyl-N-(6-nitroquinazolin-4-yl)ethane-1,2-diamine
CID 65188725
3-[(6-nitroquinazolin-4-yl)amino]butanoic acid
CID 64586849
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
4-N-[1-(dimethylamino)-3-methylbutan-2-yl]quinazoline-4,6-diamine
CID 64589298
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine (CID 65191719) is 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine is CC(C)C(CN)Nc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine?
The InChIKey is OIXDSVIOPJQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(2)12(6-14)17-13-10-5-9(18(19)20)3-4-11(10)15-7-16-13/h3-5,7-8,12H,6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine?
3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine has a molecular weight of 275.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine is sourced from PubChem (CID 65191719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).