2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine

C18H14N4O3 — CID 123995296

IUPAC2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine
SMILESC#Cc1cccc(Nc2nc(OCC)nc3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H14N4O3/c1-3-12-6-5-7-13(10-12)19-17-15-11-14(22(23)24)8-9-16(15)20-18(21-17)25-4-2/h1,5-11H,4H2,2H3,(H,19,20,21)
InChIKeyQNXQSUWHIGXZSL-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.66
Rot. Bonds5

About 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine

2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine (PubChem CID 123995296) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine
PubChem CID123995296
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine
SMILESC#Cc1cccc(Nc2nc(OCC)nc3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C18H14N4O3/c1-3-12-6-5-7-13(10-12)19-17-15-11-14(22(23)24)8-9-16(15)20-18(21-17)25-4-2/h1,5-11H,4H2,2H3,(H,19,20,21)
InChIKeyQNXQSUWHIGXZSL-UHFFFAOYSA-N
XLogP3.66
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
CID 142773010
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
N-(3-ethynylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 16962790
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60531704
[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate
CID 167487805
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-7-methoxy-6-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
CID 118721148

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine?
The IUPAC name of 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine (CID 123995296) is 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine?
The canonical SMILES for 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine is C#Cc1cccc(Nc2nc(OCC)nc3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine?
The InChIKey is QNXQSUWHIGXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-3-12-6-5-7-13(10-12)19-17-15-11-14(22(23)24)8-9-16(15)20-18(21-17)25-4-2/h1,5-11H,4H2,2H3,(H,19,20,21).
What are the key properties of 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine?
2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine has a molecular weight of 334.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 123995296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).