7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one

C17H17N5O3 — CID 137289228

IUPAC7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(C)c1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O3/c1-21(2)12-5-3-11(4-6-12)9-18-15-8-14-13(7-16(15)22(24)25)17(23)20-10-19-14/h3-8,10,18H,9H2,1-2H3,(H,19,20,23)
InChIKeyAWSKEMUHYTUGPC-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.51
Rot. Bonds5

About 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one

7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137289228) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
PubChem CID137289228
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
SMILESCN(C)c1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O3/c1-21(2)12-5-3-11(4-6-12)9-18-15-8-14-13(7-16(15)22(24)25)17(23)20-10-19-14/h3-8,10,18H,9H2,1-2H3,(H,19,20,23)
InChIKeyAWSKEMUHYTUGPC-UHFFFAOYSA-N
XLogP2.51
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
7-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137264934
7-[(1-methoxycyclobutyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137273785
7-[2-(3,4-dimethoxyphenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289182
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-(2-ethylsulfinylethylamino)-6-nitro-3H-quinazolin-4-one
CID 137010029
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-chlorophenyl)ethylamino]-6-nitro-3H-quinazolin-4-one
CID 137289206

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one (CID 137289228) is 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one is CN(C)c1ccc(CNc2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])cc1.
What is the InChIKey of 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is AWSKEMUHYTUGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-21(2)12-5-3-11(4-6-12)9-18-15-8-14-13(7-16(15)22(24)25)17(23)20-10-19-14/h3-8,10,18H,9H2,1-2H3,(H,19,20,23).
What are the key properties of 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one?
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 339.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137289228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).