4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine

C18H19N5O3 — CID 67337253

IUPAC4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
SMILESCOc1ccc(CNc2nc(N(C)C)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H19N5O3/c1-22(2)18-20-16-9-6-13(23(24)25)10-15(16)17(21-18)19-11-12-4-7-14(26-3)8-5-12/h4-10H,11H2,1-3H3,(H,19,20,21)
InChIKeyRUJOMGQLXOZBPJ-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.22
Rot. Bonds6

About 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine

4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine (PubChem CID 67337253) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
PubChem CID67337253
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
SMILESCOc1ccc(CNc2nc(N(C)C)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H19N5O3/c1-22(2)18-20-16-9-6-13(23(24)25)10-15(16)17(21-18)19-11-12-4-7-14(26-3)8-5-12/h4-10H,11H2,1-3H3,(H,19,20,21)
InChIKeyRUJOMGQLXOZBPJ-UHFFFAOYSA-N
XLogP3.22
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.22
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

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-nitroquinazolin-4-amine
CID 68516868
N-benzyl-2-chloro-6-nitroquinazolin-4-amine
CID 18326533
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
N-[(6-methoxynaphthalen-2-yl)methyl]-5-nitropyridin-2-amine
CID 17416767
N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride
CID 19392308
2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
CID 68517585
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
2-(aminomethyl)-6-fluoro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 68516812

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine?
The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine (CID 67337253) is 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine is COc1ccc(CNc2nc(N(C)C)nc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine?
The InChIKey is RUJOMGQLXOZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-22(2)18-20-16-9-6-13(23(24)25)10-15(16)17(21-18)19-11-12-4-7-14(26-3)8-5-12/h4-10H,11H2,1-3H3,(H,19,20,21).
What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine?
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine has a molecular weight of 353.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine is sourced from PubChem (CID 67337253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).