[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate

C19H14N4O5 — CID 167487805

IUPAC[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC(C)=O)c([N+](=O)[O-])c23)c1
InChIInChI=1S/C19H14N4O5/c1-4-12-6-5-7-13(8-12)22-19-16-14(20-10-21-19)9-15(27-3)18(28-11(2)24)17(16)23(25)26/h1,5-10H,2-3H3,(H,20,21,22)
InChIKeyRVULDOHTRQPUFT-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.20
Rot. Bonds5

About [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate

[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate (PubChem CID 167487805) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate
PubChem CID167487805
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC(C)=O)c([N+](=O)[O-])c23)c1
InChIInChI=1S/C19H14N4O5/c1-4-12-6-5-7-13(8-12)22-19-16-14(20-10-21-19)9-15(27-3)18(28-11(2)24)17(16)23(25)26/h1,5-10H,2-3H3,(H,20,21,22)
InChIKeyRVULDOHTRQPUFT-UHFFFAOYSA-N
XLogP3.20
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate with MolForge

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Related Compounds

7-chloro-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine;N-(3-ethynylphenyl)-7-methoxy-6-nitroquinazolin-4-amine;hydrochloride
CID 158470412
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
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
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine
CID 123735864
2-acetyloxy-3-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethyl]benzoic acid
CID 141347480
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate?
The IUPAC name of [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate (CID 167487805) is [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate.
What is the SMILES notation for [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate?
The canonical SMILES for [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate is C#Cc1cccc(Nc2ncnc3cc(OC)c(OC(C)=O)c([N+](=O)[O-])c23)c1.
What is the InChIKey of [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate?
The InChIKey is RVULDOHTRQPUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c1-4-12-6-5-7-13(8-12)22-19-16-14(20-10-21-19)9-15(27-3)18(28-11(2)24)17(16)23(25)26/h1,5-10H,2-3H3,(H,20,21,22).
What are the key properties of [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate?
[4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate has a molecular weight of 378.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethynylanilino)-7-methoxy-5-nitroquinazolin-6-yl] acetate is sourced from PubChem (CID 167487805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).