2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide

C27H27N5O4 — CID 69258107

IUPAC2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide
SMILESCOCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)[n+]([O-])c4)c(C)c3)c2c1
InChIInChI=1S/C27H27N5O4/c1-18-13-21(8-11-25(18)36-22-9-6-19(2)32(34)15-22)31-27-23-14-20(7-10-24(23)29-17-30-27)5-4-12-28-26(33)16-35-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyLEHXTTLCKJIFCM-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.19
Rot. Bonds9

About 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide

2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide (PubChem CID 69258107) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide
PubChem CID69258107
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide
SMILESCOCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)[n+]([O-])c4)c(C)c3)c2c1
InChIInChI=1S/C27H27N5O4/c1-18-13-21(8-11-25(18)36-22-9-6-19(2)32(34)15-22)31-27-23-14-20(7-10-24(23)29-17-30-27)5-4-12-28-26(33)16-35-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyLEHXTTLCKJIFCM-UHFFFAOYSA-N
XLogP4.19
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-hydroxy-3-methylanilino)quinazolin-6-yl]prop-2-enyl]-2-methoxyacetamide
CID 69258612
2-ethoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 69115903
2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
2-methoxy-N-[(E)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]acetamide
CID 102251503
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233
6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
CID 89024681
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-3-methoxypropan-2-one
CID 58140197
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide (CID 69258107) is 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide is COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)[n+]([O-])c4)c(C)c3)c2c1.
What is the InChIKey of 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide?
The InChIKey is LEHXTTLCKJIFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-18-13-21(8-11-25(18)36-22-9-6-19(2)32(34)15-22)31-27-23-14-20(7-10-24(23)29-17-30-27)5-4-12-28-26(33)16-35-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide?
2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide has a molecular weight of 485.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[4-[3-methyl-4-(6-methyl-1-oxidopyridin-1-ium-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 69258107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).