2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

C19H20ClN3O4 — CID 4250022

IUPAC2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESCCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC
InChIInChI=1S/C19H20ClN3O4/c1-3-26-16(27-4-2)11-21-18(24)13-6-5-9-23-17(13)22-15-8-7-12(20)10-14(15)19(23)25/h5-10,16H,3-4,11H2,1-2H3,(H,21,24)
InChIKeyCVNCBFNKRVRPCC-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.63
Rot. Bonds7

About 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 4250022) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID4250022
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESCCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC
InChIInChI=1S/C19H20ClN3O4/c1-3-26-16(27-4-2)11-21-18(24)13-6-5-9-23-17(13)22-15-8-7-12(20)10-14(15)19(23)25/h5-10,16H,3-4,11H2,1-2H3,(H,21,24)
InChIKeyCVNCBFNKRVRPCC-UHFFFAOYSA-N
XLogP2.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 4250022) is 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is CCOC(CNC(=O)c1cccn2c(=O)c3cc(Cl)ccc3nc12)OCC.
What is the InChIKey of 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is CVNCBFNKRVRPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-3-26-16(27-4-2)11-21-18(24)13-6-5-9-23-17(13)22-15-8-7-12(20)10-14(15)19(23)25/h5-10,16H,3-4,11H2,1-2H3,(H,21,24).
What are the key properties of 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 389.84 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-diethoxyethyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 4250022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).