(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid

C18H22ClN5O4 — CID 142260062

IUPAC(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid
SMILESC=NN/C(=C\CCC(=O)O)Nc1ncnc2cc(OCCCCl)c(OC)cc12
InChIInChI=1S/C18H22ClN5O4/c1-20-24-16(5-3-6-17(25)26)23-18-12-9-14(27-2)15(28-8-4-7-19)10-13(12)21-11-22-18/h5,9-11,24H,1,3-4,6-8H2,2H3,(H,25,26)(H,21,22,23)/b16-5-
InChIKeyGLAKJSYLUXSPEC-BNCCVWRVSA-N
MW407.86 g/mol
LogP2.97
Rot. Bonds12

About (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid

(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid (PubChem CID 142260062) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid
PubChem CID142260062
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid
SMILESC=NN/C(=C\CCC(=O)O)Nc1ncnc2cc(OCCCCl)c(OC)cc12
InChIInChI=1S/C18H22ClN5O4/c1-20-24-16(5-3-6-17(25)26)23-18-12-9-14(27-2)15(28-8-4-7-19)10-13(12)21-11-22-18/h5,9-11,24H,1,3-4,6-8H2,2H3,(H,25,26)(H,21,22,23)/b16-5-
InChIKeyGLAKJSYLUXSPEC-BNCCVWRVSA-N
XLogP2.97
TPSA117.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid with MolForge

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Related Compounds

1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
6,7-dimethoxy-N-(methylideneamino)quinazolin-4-amine
CID 68596713
[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-3-yl] acetate
CID 68983330
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
7-[7-methoxy-4-[1-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 66755705
7-[7-methoxy-4-[2-(4-methoxyphenyl)ethylamino]quinazolin-6-yl]oxyheptanoic acid
CID 68728406
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
N-(6,7-dimethoxyquinazolin-4-yl)-2,2-dimethylpropanamide
CID 155236083
2-acetamido-3-[4-[[6-(3-chloropropoxy)-7-methoxyquinazolin-4-yl]amino]phenyl]propanoic acid
CID 175403103
3-chloro-N-[5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-2-pyridinyl]benzamide
CID 57447230

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid?
The IUPAC name of (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid (CID 142260062) is (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid.
What is the SMILES notation for (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid?
The canonical SMILES for (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid is C=NN/C(=C\CCC(=O)O)Nc1ncnc2cc(OCCCCl)c(OC)cc12.
What is the InChIKey of (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid?
The InChIKey is GLAKJSYLUXSPEC-BNCCVWRVSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-20-24-16(5-3-6-17(25)26)23-18-12-9-14(27-2)15(28-8-4-7-19)10-13(12)21-11-22-18/h5,9-11,24H,1,3-4,6-8H2,2H3,(H,25,26)(H,21,22,23)/b16-5-.
What are the key properties of (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid?
(Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid has a molecular weight of 407.86 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]-5-(2-methylidenehydrazinyl)pent-4-enoic acid is sourced from PubChem (CID 142260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).