N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide

C27H23N5O5 — CID 134487482

IUPACN-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc23)c1
InChIInChI=1S/C27H23N5O5/c1-4-18-6-5-7-20(12-18)30-26-21-14-23(25(37-11-10-36-3)15-22(21)28-16-29-26)31-27(33)19-9-8-17(2)24(13-19)32(34)35/h1,5-9,12-16H,10-11H2,2-3H3,(H,31,33)(H,28,29,30)
InChIKeyGHOZMRYSDNLBKH-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.85
Rot. Bonds9

About N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide

N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide (PubChem CID 134487482) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide
PubChem CID134487482
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc23)c1
InChIInChI=1S/C27H23N5O5/c1-4-18-6-5-7-20(12-18)30-26-21-14-23(25(37-11-10-36-3)15-22(21)28-16-29-26)31-27(33)19-9-8-17(2)24(13-19)32(34)35/h1,5-9,12-16H,10-11H2,2-3H3,(H,31,33)(H,28,29,30)
InChIKeyGHOZMRYSDNLBKH-UHFFFAOYSA-N
XLogP4.85
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonic acid
CID 71584984
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
2-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethylsulfanyl]acetic acid
CID 18925075
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;4-methylbenzenesulfonate
CID 86640911
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide (CID 134487482) is N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is GHOZMRYSDNLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-4-18-6-5-7-20(12-18)30-26-21-14-23(25(37-11-10-36-3)15-22(21)28-16-29-26)31-27(33)19-9-8-17(2)24(13-19)32(34)35/h1,5-9,12-16H,10-11H2,2-3H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide?
N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 497.51 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 134487482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).