7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one

C13H15N5O3 — CID 136869174

IUPAC7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESNC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H15N5O3/c14-13(2-1-3-13)6-15-10-5-9-8(4-11(10)18(20)21)12(19)17-7-16-9/h4-5,7,15H,1-3,6,14H2,(H,16,17,19)
InChIKeyQVOSRDZRLOGLOU-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.12
Rot. Bonds4

About 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one

7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 136869174) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID136869174
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESNC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H15N5O3/c14-13(2-1-3-13)6-15-10-5-9-8(4-11(10)18(20)21)12(19)17-7-16-9/h4-5,7,15H,1-3,6,14H2,(H,16,17,19)
InChIKeyQVOSRDZRLOGLOU-UHFFFAOYSA-N
XLogP1.12
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
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-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137257525
7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262376
7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137267699
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
6-nitro-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-3H-quinazolin-4-one
CID 137289225
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
6-nitro-7-[[(2R)-oxolan-2-yl]methylamino]-3H-quinazolin-4-one
CID 135932392
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030

Frequently Asked Questions

What is the IUPAC name of 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one (CID 136869174) is 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one is NC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is QVOSRDZRLOGLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-13(2-1-3-13)6-15-10-5-9-8(4-11(10)18(20)21)12(19)17-7-16-9/h4-5,7,15H,1-3,6,14H2,(H,16,17,19).
What are the key properties of 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 289.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136869174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).