N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine

C14H17N5O2 — CID 106996165

IUPACN-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
SMILESCC1CC(Nc2ncnc3ccc([N+](=O)[O-])cc23)CCN1
InChIInChI=1S/C14H17N5O2/c1-9-6-10(4-5-15-9)18-14-12-7-11(19(20)21)2-3-13(12)16-8-17-14/h2-3,7-10,15H,4-6H2,1H3,(H,16,17,18)
InChIKeyPJBYFUJFYWPZNH-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.09
Rot. Bonds3

About N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine

N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine (PubChem CID 106996165) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
PubChem CID106996165
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine
SMILESCC1CC(Nc2ncnc3ccc([N+](=O)[O-])cc23)CCN1
InChIInChI=1S/C14H17N5O2/c1-9-6-10(4-5-15-9)18-14-12-7-11(19(20)21)2-3-13(12)16-8-17-14/h2-3,7-10,15H,4-6H2,1H3,(H,16,17,18)
InChIKeyPJBYFUJFYWPZNH-UHFFFAOYSA-N
XLogP2.09
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine (CID 106996165) is N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine is CC1CC(Nc2ncnc3ccc([N+](=O)[O-])cc23)CCN1.
What is the InChIKey of N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine?
The InChIKey is PJBYFUJFYWPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9-6-10(4-5-15-9)18-14-12-7-11(19(20)21)2-3-13(12)16-8-17-14/h2-3,7-10,15H,4-6H2,1H3,(H,16,17,18).
What are the key properties of N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine?
N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine has a molecular weight of 287.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-4-yl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 106996165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).