7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one

C14H16N4O3 — CID 137263206

IUPAC7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
SMILESCC1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H16N4O3/c1-8-3-4-17(9(8)2)12-6-11-10(5-13(12)18(20)21)14(19)16-7-15-11/h5-9H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyIILZHMVZQUCEFK-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.07
Rot. Bonds2

About 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one

7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one (PubChem CID 137263206) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
PubChem CID137263206
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
SMILESCC1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1C
InChIInChI=1S/C14H16N4O3/c1-8-3-4-17(9(8)2)12-6-11-10(5-13(12)18(20)21)14(19)16-7-15-11/h5-9H,3-4H2,1-2H3,(H,15,16,19)
InChIKeyIILZHMVZQUCEFK-UHFFFAOYSA-N
XLogP2.07
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137269933
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
CID 135562773
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one (CID 137263206) is 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one is CC1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1C.
What is the InChIKey of 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is IILZHMVZQUCEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-3-4-17(9(8)2)12-6-11-10(5-13(12)18(20)21)14(19)16-7-15-11/h5-9H,3-4H2,1-2H3,(H,15,16,19).
What are the key properties of 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 288.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137263206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).