7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride

C33H22Cl2N8O5 — CID 158470412

IUPAC7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(Cl)c([N+](=O)[O-])cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OC)c([N+](=O)[O-])cc23)c1.Cl
InChIInChI=1S/C17H12N4O3.C16H9ClN4O2.ClH/c1-3-11-5-4-6-12(7-11)20-17-13-8-15(21(22)23)16(24-2)9-14(13)18-10-19-17;1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;/h1,4-10H,2H3,(H,18,19,20);1,3-9H,(H,18,19,20);1H
InChIKeyHGGWQPDCGPVTBR-UHFFFAOYSA-N
MW681.50 g/mol
LogP7.61
Rot. Bonds7

About 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride

7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 158470412) has the molecular formula C33H22Cl2N8O5 and a molecular weight of 681.50 g/mol. Its IUPAC name is 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID158470412
Molecular FormulaC33H22Cl2N8O5
Molecular Weight681.50 g/mol
Exact Mass680.11
IUPAC Name7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(Cl)c([N+](=O)[O-])cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OC)c([N+](=O)[O-])cc23)c1.Cl
InChIInChI=1S/C17H12N4O3.C16H9ClN4O2.ClH/c1-3-11-5-4-6-12(7-11)20-17-13-8-15(21(22)23)16(24-2)9-14(13)18-10-19-17;1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;/h1,4-10H,2H3,(H,18,19,20);1,3-9H,(H,18,19,20);1H
InChIKeyHGGWQPDCGPVTBR-UHFFFAOYSA-N
XLogP7.61
TPSA171.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.50
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
CID 118721148
[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate
CID 167487805
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide
CID 134487482
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
N-(3-ethynylphenyl)-6-methoxy-7-[2-[2-(2-nitroimidazol-1-yl)ethoxy]ethoxy]quinazolin-4-amine
CID 118724348
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride (CID 158470412) is 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(Cl)c([N+](=O)[O-])cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OC)c([N+](=O)[O-])cc23)c1.Cl.
What is the InChIKey of 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is HGGWQPDCGPVTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3.C16H9ClN4O2.ClH/c1-3-11-5-4-6-12(7-11)20-17-13-8-15(21(22)23)16(24-2)9-14(13)18-10-19-17;1-2-10-4-3-5-11(6-10)20-16-12-7-15(21(22)23)13(17)8-14(12)18-9-19-16;/h1,4-10H,2H3,(H,18,19,20);1,3-9H,(H,18,19,20);1H.
What are the key properties of 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride?
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 681.50 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 158470412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).