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

C21H25BrN4O3 — CID 4057812

IUPAC6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C21H25BrN4O3/c1-4-14-5-8-16(9-6-14)26-20(28)24-18-10-7-15(22)13-17(18)21(26,29)19(27)23-11-12-25(2)3/h5-10,13,29H,4,11-12H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyWYGPGXFYKBSWFX-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.89
Rot. Bonds6

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

6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4057812) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4057812
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C21H25BrN4O3/c1-4-14-5-8-16(9-6-14)26-20(28)24-18-10-7-15(22)13-17(18)21(26,29)19(27)23-11-12-25(2)3/h5-10,13,29H,4,11-12H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyWYGPGXFYKBSWFX-UHFFFAOYSA-N
XLogP2.89
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4057812) is 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is WYGPGXFYKBSWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-4-14-5-8-16(9-6-14)26-20(28)24-18-10-7-15(22)13-17(18)21(26,29)19(27)23-11-12-25(2)3/h5-10,13,29H,4,11-12H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4057812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).