2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine

C16H13ClN4O3 — CID 11609884

IUPAC2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(Cl)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H13ClN4O3/c1-20(10-3-6-12(24-2)7-4-10)15-13-9-11(21(22)23)5-8-14(13)18-16(17)19-15/h3-9H,1-2H3
InChIKeyAKQCFTPPUCXWRZ-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine

2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine (PubChem CID 11609884) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
PubChem CID11609884
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine
SMILESCOc1ccc(N(C)c2nc(Cl)nc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H13ClN4O3/c1-20(10-3-6-12(24-2)7-4-10)15-13-9-11(21(22)23)5-8-14(13)18-16(17)19-15/h3-9H,1-2H3
InChIKeyAKQCFTPPUCXWRZ-UHFFFAOYSA-N
XLogP3.97
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine;hydrochloride
CID 68517585
2,4-dichloro-6-nitroquinazoline
CID 12703366
1-N,4-N-dimethyl-4-N-(2-methyl-6-nitroquinazolin-4-yl)benzene-1,4-diamine
CID 68515327
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
N-(4-methoxyphenyl)-N,2,6-trimethylquinazolin-4-amine
CID 126620624
2-chloro-N-methyl-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 11325910
2,4-dichloro-7-nitroquinazoline
CID 12703362
N,2-dimethyl-N-(4-nitrophenyl)quinazolin-4-amine
CID 11150552
2-(2-fluoro-4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 4879276
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine?
The IUPAC name of 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine (CID 11609884) is 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine is COc1ccc(N(C)c2nc(Cl)nc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine?
The InChIKey is AKQCFTPPUCXWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-20(10-3-6-12(24-2)7-4-10)15-13-9-11(21(22)23)5-8-14(13)18-16(17)19-15/h3-9H,1-2H3.
What are the key properties of 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine?
2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine has a molecular weight of 344.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxyphenyl)-N-methyl-6-nitroquinazolin-4-amine is sourced from PubChem (CID 11609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).