N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine

C18H18N4O4 — CID 68516868

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
SMILESCOc1ccc(CNc2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C18H18N4O4/c1-11-20-15-6-5-13(22(23)24)9-14(15)18(21-11)19-10-12-4-7-16(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyFQBNGQLRUCZMMR-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.48
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine (PubChem CID 68516868) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
PubChem CID68516868
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
SMILESCOc1ccc(CNc2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1OC
InChIInChI=1S/C18H18N4O4/c1-11-20-15-6-5-13(22(23)24)9-14(15)18(21-11)19-10-12-4-7-16(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKeyFQBNGQLRUCZMMR-UHFFFAOYSA-N
XLogP3.48
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253
N-[(3,4-dimethoxyphenyl)methyl]-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430805
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
6-N-(3-ethyl-4-methoxyphenyl)-4-N-[(2-fluoro-3-methyl-5-nitrophenyl)methyl]-6-N,2-dimethylquinazoline-4,6-diamine
CID 167265410
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
6,7-dimethoxy-N-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]-2-methylquinazolin-4-amine;ethane
CID 142432906
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine (CID 68516868) is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine is COc1ccc(CNc2nc(C)nc3ccc([N+](=O)[O-])cc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine?
The InChIKey is FQBNGQLRUCZMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-20-15-6-5-13(22(23)24)9-14(15)18(21-11)19-10-12-4-7-16(25-2)17(8-12)26-3/h4-9H,10H2,1-3H3,(H,19,20,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine has a molecular weight of 354.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine is sourced from PubChem (CID 68516868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).