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

C21H25BrN4O4 — CID 4057808

IUPAC6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C21H25BrN4O4/c1-4-30-16-8-6-15(7-9-16)26-20(28)24-18-10-5-14(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)
InChIKeyZCEHCNJKCHFZJE-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.72
Rot. Bonds7

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

6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4057808) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4057808
Molecular FormulaC21H25BrN4O4
Molecular Weight477.36 g/mol
Exact Mass476.11
IUPAC Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C21H25BrN4O4/c1-4-30-16-8-6-15(7-9-16)26-20(28)24-18-10-5-14(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)
InChIKeyZCEHCNJKCHFZJE-UHFFFAOYSA-N
XLogP2.72
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4057808) is 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCOc1ccc(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-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is ZCEHCNJKCHFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-4-30-16-8-6-15(7-9-16)26-20(28)24-18-10-5-14(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-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4057808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).