1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine

C17H17N5O2 — CID 68515327

IUPAC1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine
SMILESCNc1ccc(N(C)c2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H17N5O2/c1-11-19-16-9-8-14(22(23)24)10-15(16)17(20-11)21(3)13-6-4-12(18-2)5-7-13/h4-10,18H,1-3H3
InChIKeyRROBKJITEMHKTM-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.66
Rot. Bonds4

About 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine

1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine (PubChem CID 68515327) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine
PubChem CID68515327
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine
SMILESCNc1ccc(N(C)c2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H17N5O2/c1-11-19-16-9-8-14(22(23)24)10-15(16)17(20-11)21(3)13-6-4-12(18-2)5-7-13/h4-10,18H,1-3H3
InChIKeyRROBKJITEMHKTM-UHFFFAOYSA-N
XLogP3.66
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
CID 68517585
methyl N-[4-(4-methoxy-N-methylanilino)-2-methylquinazolin-6-yl]carbamate
CID 11508604
2-methyl-6-nitro-4-phenylquinazoline
CID 4662097
N-(4-methoxyphenyl)-N,2,6-trimethylquinazolin-4-amine
CID 126620624
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
1-methoxy-N-methyl-7-nitroacridin-9-amine
CID 71397248
2-methyl-6-nitroquinolin-4-amine
CID 11735841
N-methyl-7-nitroquinoxalin-2-amine
CID 119087544
2-hydrazinyl-N-methyl-7-nitro-N-(3-phenylphenyl)quinazolin-4-amine
CID 156536753
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine (CID 68515327) is 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine is CNc1ccc(N(C)c2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine?
The InChIKey is RROBKJITEMHKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11-19-16-9-8-14(22(23)24)10-15(16)17(20-11)21(3)13-6-4-12(18-2)5-7-13/h4-10,18H,1-3H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine?
1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine has a molecular weight of 323.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 68515327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).