6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C21H24BrClN4O3 — CID 3470590

IUPAC6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN4O3/c1-3-26(4-2)12-11-24-19(28)21(30)17-13-14(22)5-10-18(17)25-20(29)27(21)16-8-6-15(23)7-9-16/h5-10,13,30H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZYJUSNJQNGATQB-UHFFFAOYSA-N
MW495.81 g/mol
LogP3.76
Rot. Bonds7

About 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3470590) has the molecular formula C21H24BrClN4O3 and a molecular weight of 495.81 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3470590
Molecular FormulaC21H24BrClN4O3
Molecular Weight495.81 g/mol
Exact Mass494.07
IUPAC Name6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H24BrClN4O3/c1-3-26(4-2)12-11-24-19(28)21(30)17-13-14(22)5-10-18(17)25-20(29)27(21)16-8-6-15(23)7-9-16/h5-10,13,30H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyZYJUSNJQNGATQB-UHFFFAOYSA-N
XLogP3.76
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3470590) is 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is ZYJUSNJQNGATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O3/c1-3-26(4-2)12-11-24-19(28)21(30)17-13-14(22)5-10-18(17)25-20(29)27(21)16-8-6-15(23)7-9-16/h5-10,13,30H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 495.81 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3470590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).