[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C19H21ClN5O3+ — CID 135729544

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20ClN5O3/c1-28-10-9-25(12-17(26)23-15-7-4-8-21-18(15)20)11-16-22-14-6-3-2-5-13(14)19(27)24-16/h2-8H,9-12H2,1H3,(H,23,26)(H,22,24,27)/p+1
InChIKeyWZUBEIDQZAGNCG-UHFFFAOYSA-O
MW402.86 g/mol
LogP0.64
Rot. Bonds8

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135729544) has the molecular formula C19H21ClN5O3+ and a molecular weight of 402.86 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135729544
Molecular FormulaC19H21ClN5O3+
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCOCC[NH+](CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20ClN5O3/c1-28-10-9-25(12-17(26)23-15-7-4-8-21-18(15)20)11-16-22-14-6-3-2-5-13(14)19(27)24-16/h2-8H,9-12H2,1H3,(H,23,26)(H,22,24,27)/p+1
InChIKeyWZUBEIDQZAGNCG-UHFFFAOYSA-O
XLogP0.64
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl-[2-(2-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809357
[2-(2-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809401
[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809335
[2-(3-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809349
2-methoxyethyl-[2-oxo-2-(2-phenylethylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809409
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809389
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809295
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809325
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
CID 135729541
ethyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808327
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135729544) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is COCC[NH+](CC(=O)Nc1cccnc1Cl)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is WZUBEIDQZAGNCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN5O3/c1-28-10-9-25(12-17(26)23-15-7-4-8-21-18(15)20)11-16-22-14-6-3-2-5-13(14)19(27)24-16/h2-8H,9-12H2,1H3,(H,23,26)(H,22,24,27)/p+1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 402.86 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135729544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).