7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one

C20H20N4O4 — CID 137257525

IUPAC7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccccc1C1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H20N4O4/c1-28-18-6-3-2-5-14(18)20(7-4-8-20)11-21-16-10-15-13(9-17(16)24(26)27)19(25)23-12-22-15/h2-3,5-6,9-10,12,21H,4,7-8,11H2,1H3,(H,22,23,25)
InChIKeyZYWVKBNMWPQXPA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.37
Rot. Bonds6

About 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one

7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137257525) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137257525
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCOc1ccccc1C1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C20H20N4O4/c1-28-18-6-3-2-5-14(18)20(7-4-8-20)11-21-16-10-15-13(9-17(16)24(26)27)19(25)23-12-22-15/h2-3,5-6,9-10,12,21H,4,7-8,11H2,1H3,(H,22,23,25)
InChIKeyZYWVKBNMWPQXPA-UHFFFAOYSA-N
XLogP3.37
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.37
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-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
7-[(1-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262903
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137262376
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562754
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
7-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137267699
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one (CID 137257525) is 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one is COc1ccccc1C1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is ZYWVKBNMWPQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-28-18-6-3-2-5-14(18)20(7-4-8-20)11-21-16-10-15-13(9-17(16)24(26)27)19(25)23-12-22-15/h2-3,5-6,9-10,12,21H,4,7-8,11H2,1H3,(H,22,23,25).
What are the key properties of 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one?
7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 380.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137257525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).