(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate

C23H19ClN4O4 — CID 135737713

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate
SMILESCCOc1ccc(Nc2ncccc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H19ClN4O4/c1-2-31-16-8-6-15(7-9-16)26-21-18(4-3-11-25-21)23(30)32-13-20-27-19-12-14(24)5-10-17(19)22(29)28-20/h3-12H,2,13H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyDQRKBFIHGWDJDI-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.47
Rot. Bonds7

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate (PubChem CID 135737713) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate
PubChem CID135737713
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate
SMILESCCOc1ccc(Nc2ncccc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H19ClN4O4/c1-2-31-16-8-6-15(7-9-16)26-21-18(4-3-11-25-21)23(30)32-13-20-27-19-12-14(24)5-10-17(19)22(29)28-20/h3-12H,2,13H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyDQRKBFIHGWDJDI-UHFFFAOYSA-N
XLogP4.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(4-oxo-3H-quinazolin-2-yl)methyl 2-ethoxybenzoate
CID 135734893
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 55308156
2-(4-ethoxyanilino)-N-methylpyridine-3-carboxamide
CID 12812828
N-(3-aminopropyl)-2-(4-ethoxyanilino)pyridine-3-carboxamide;dihydrochloride
CID 119405364
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 42967528
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-ethoxyanilino)pyridine-3-carboxylate
CID 42967523
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-anilinophenoxy)acetate
CID 135734764

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate (CID 135737713) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate is CCOc1ccc(Nc2ncccc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate?
The InChIKey is DQRKBFIHGWDJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-2-31-16-8-6-15(7-9-16)26-21-18(4-3-11-25-21)23(30)32-13-20-27-19-12-14(24)5-10-17(19)22(29)28-20/h3-12H,2,13H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(4-ethoxyanilino)pyridine-3-carboxylate is sourced from PubChem (CID 135737713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).