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

C14H16N4O3S — CID 137262903

IUPAC7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCSC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C14H16N4O3S/c1-22-14(3-2-4-14)7-15-11-6-10-9(5-12(11)18(20)21)13(19)17-8-16-10/h5-6,8,15H,2-4,7H2,1H3,(H,16,17,19)
InChIKeyDSYBWFVENCFOJX-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.53
Rot. Bonds5

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

7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137262903) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137262903
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCSC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C14H16N4O3S/c1-22-14(3-2-4-14)7-15-11-6-10-9(5-12(11)18(20)21)13(19)17-8-16-10/h5-6,8,15H,2-4,7H2,1H3,(H,16,17,19)
InChIKeyDSYBWFVENCFOJX-UHFFFAOYSA-N
XLogP2.53
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.53
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-aminocyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 136869174
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-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-(cyclopentylamino)-6-nitro-3H-quinazolin-4-one
CID 135932393
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
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 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one (CID 137262903) is 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one is CSC1(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is DSYBWFVENCFOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-22-14(3-2-4-14)7-15-11-6-10-9(5-12(11)18(20)21)13(19)17-8-16-10/h5-6,8,15H,2-4,7H2,1H3,(H,16,17,19).
What are the key properties of 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one?
7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 320.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylsulfanylcyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137262903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).