sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate

C22H16ClN4NaO4 — CID 69491065

IUPACsodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
SMILESO=C([O-])COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.[Na+]
InChIInChI=1S/C22H17ClN4O4.Na/c23-16-10-14(7-8-18(16)30-11-15-4-1-2-9-24-15)27-22-21-17(25-13-26-22)5-3-6-19(21)31-12-20(28)29;/h1-10,13H,11-12H2,(H,28,29)(H,25,26,27);/q;+1/p-1
InChIKeyGVACSUGPQIJYLS-UHFFFAOYSA-M
MW458.84 g/mol
LogP0.13
Rot. Bonds8

About sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate

sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate (PubChem CID 69491065) has the molecular formula C22H16ClN4NaO4 and a molecular weight of 458.84 g/mol. Its IUPAC name is sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate.

Molecular Properties

Compound Namesodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
PubChem CID69491065
Molecular FormulaC22H16ClN4NaO4
Molecular Weight458.84 g/mol
Exact Mass458.08
IUPAC Namesodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate
SMILESO=C([O-])COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.[Na+]
InChIInChI=1S/C22H17ClN4O4.Na/c23-16-10-14(7-8-18(16)30-11-15-4-1-2-9-24-15)27-22-21-17(25-13-26-22)5-3-6-19(21)31-12-20(28)29;/h1-10,13H,11-12H2,(H,28,29)(H,25,26,27);/q;+1/p-1
InChIKeyGVACSUGPQIJYLS-UHFFFAOYSA-M
XLogP0.13
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxybutanamide
CID 69491882
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
CID 11294859
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
CID 90976975
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915
N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide
CID 11295369
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 11663970
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
CID 87855567
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2R)-1-(methylamino)propan-2-yl]oxyquinazolin-4-amine
CID 69055531
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate?
The IUPAC name of sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate (CID 69491065) is sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate.
What is the SMILES notation for sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate?
The canonical SMILES for sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate is O=C([O-])COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.[Na+].
What is the InChIKey of sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate?
The InChIKey is GVACSUGPQIJYLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17ClN4O4.Na/c23-16-10-14(7-8-18(16)30-11-15-4-1-2-9-24-15)27-22-21-17(25-13-26-22)5-3-6-19(21)31-12-20(28)29;/h1-10,13H,11-12H2,(H,28,29)(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate?
sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate has a molecular weight of 458.84 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyacetate is sourced from PubChem (CID 69491065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).