2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride

C17H16Cl2N4O3 — CID 68517585

IUPAC2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
SMILESCOc1ccc(N(C)c2nc(CCl)nc3ccc([N+](=O)[O-])cc23)cc1.Cl
InChIInChI=1S/C17H15ClN4O3.ClH/c1-21(11-3-6-13(25-2)7-4-11)17-14-9-12(22(23)24)5-8-15(14)19-16(10-18)20-17;/h3-9H,10H2,1-2H3;1H
InChIKeySUXDQXATQJHION-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.48
Rot. Bonds5

About 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride

2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 68517585) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID68517585
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
SMILESCOc1ccc(N(C)c2nc(CCl)nc3ccc([N+](=O)[O-])cc23)cc1.Cl
InChIInChI=1S/C17H15ClN4O3.ClH/c1-21(11-3-6-13(25-2)7-4-11)17-14-9-12(22(23)24)5-8-15(14)19-16(10-18)20-17;/h3-9H,10H2,1-2H3;1H
InChIKeySUXDQXATQJHION-UHFFFAOYSA-N
XLogP4.48
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
CID 11609884
1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine
CID 68515327
2-(chloromethyl)-N-methyl-N-phenylquinazolin-4-amine
CID 57223906
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitroquinazoline
CID 20558374
N-(4-methoxyphenyl)-N,2,6-trimethylquinazolin-4-amine
CID 126620624
2-(chloromethyl)-4-methyl-6-nitroquinoline
CID 139719779
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
[2-(chloromethyl)quinazolin-4-yl]-(4-methoxyphenyl)methanamine;N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine
CID 68517339

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride (CID 68517585) is 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride is COc1ccc(N(C)c2nc(CCl)nc3ccc([N+](=O)[O-])cc23)cc1.Cl.
What is the InChIKey of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is SUXDQXATQJHION-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3.ClH/c1-21(11-3-6-13(25-2)7-4-11)17-14-9-12(22(23)24)5-8-15(14)19-16(10-18)20-17;/h3-9H,10H2,1-2H3;1H.
What are the key properties of 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride?
2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 395.25 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 68517585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).