[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine

C13H15N5O2 — CID 64588479

IUPAC[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C13H15N5O2/c14-6-9-3-4-17(7-9)13-11-5-10(18(19)20)1-2-12(11)15-8-16-13/h1-2,5,8-9H,3-4,6-7,14H2
InChIKeyXCOSYNYUJVPZTG-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.32
Rot. Bonds3

About [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine

[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine (PubChem CID 64588479) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine
PubChem CID64588479
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C13H15N5O2/c14-6-9-3-4-17(7-9)13-11-5-10(18(19)20)1-2-12(11)15-8-16-13/h1-2,5,8-9H,3-4,6-7,14H2
InChIKeyXCOSYNYUJVPZTG-UHFFFAOYSA-N
XLogP1.32
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

1-(6-nitroquinazolin-4-yl)piperidin-4-amine
CID 64589076
1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
CID 64588886
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867
methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
CID 45049598
1-cyclopropyl-2-(6-nitroquinazolin-4-yl)ethanamine
CID 64589887
1-cyclopropyl-N-(6-nitroquinazolin-4-yl)ethane-1,2-diamine
CID 65188725
4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
CID 64588699
1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile
CID 175225936
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
[1-([1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 83837076
4-(4-ethylpiperidin-1-yl)quinazolin-6-amine
CID 64589288

Frequently Asked Questions

What is the IUPAC name of [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine (CID 64588479) is [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine is NCC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is XCOSYNYUJVPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c14-6-9-3-4-17(7-9)13-11-5-10(18(19)20)1-2-12(11)15-8-16-13/h1-2,5,8-9H,3-4,6-7,14H2.
What are the key properties of [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine?
[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 273.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 64588479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).