7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one

C13H15N5O3 — CID 136993660

IUPAC7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESNC(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15N5O3/c14-9(7-1-2-7)5-15-11-4-10-8(3-12(11)18(20)21)13(19)17-6-16-10/h3-4,6-7,9,15H,1-2,5,14H2,(H,16,17,19)
InChIKeyAVYZXWOMKATEIS-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.98
Rot. Bonds5

About 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one

7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 136993660) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
PubChem CID136993660
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
SMILESNC(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15N5O3/c14-9(7-1-2-7)5-15-11-4-10-8(3-12(11)18(20)21)13(19)17-6-16-10/h3-4,6-7,9,15H,1-2,5,14H2,(H,16,17,19)
InChIKeyAVYZXWOMKATEIS-UHFFFAOYSA-N
XLogP0.98
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.98
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-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
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
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
6-nitro-7-[(1-propan-2-ylpiperidin-4-yl)amino]-3H-quinazolin-4-one
CID 135562773
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137261840
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
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029

Frequently Asked Questions

What is the IUPAC name of 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one (CID 136993660) is 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one is NC(CNc1cc2nc[nH]c(=O)c2cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is AVYZXWOMKATEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c14-9(7-1-2-7)5-15-11-4-10-8(3-12(11)18(20)21)13(19)17-6-16-10/h3-4,6-7,9,15H,1-2,5,14H2,(H,16,17,19).
What are the key properties of 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one?
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 289.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136993660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).