6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one

C15H17N5O4 — CID 137289225

IUPAC6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
SMILESO=C(CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C15H17N5O4/c21-14(19-5-1-2-6-19)3-4-16-12-8-11-10(7-13(12)20(23)24)15(22)18-9-17-11/h7-9,16H,1-6H2,(H,17,18,22)
InChIKeyFMOHKGZVBSBHBF-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.26
Rot. Bonds5

About 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one

6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one (PubChem CID 137289225) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
PubChem CID137289225
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
SMILESO=C(CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C15H17N5O4/c21-14(19-5-1-2-6-19)3-4-16-12-8-11-10(7-13(12)20(23)24)15(22)18-9-17-11/h7-9,16H,1-6H2,(H,17,18,22)
InChIKeyFMOHKGZVBSBHBF-UHFFFAOYSA-N
XLogP1.26
TPSA121.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.26
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

7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
CID 135932392
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one (CID 137289225) is 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one is O=C(CCNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one?
The InChIKey is FMOHKGZVBSBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c21-14(19-5-1-2-6-19)3-4-16-12-8-11-10(7-13(12)20(23)24)15(22)18-9-17-11/h7-9,16H,1-6H2,(H,17,18,22).
What are the key properties of 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one?
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one has a molecular weight of 331.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 137289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).