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

C23H29BrN4O3 — CID 3470588

IUPAC6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C23H29BrN4O3/c1-5-27(6-2)12-11-25-21(29)23(31)19-14-17(24)8-10-20(19)26-22(30)28(23)18-9-7-15(3)16(4)13-18/h7-10,13-14,31H,5-6,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyQAESPSSMYVLMRN-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.72
Rot. Bonds7

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

6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3470588) has the molecular formula C23H29BrN4O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3470588
Molecular FormulaC23H29BrN4O3
Molecular Weight489.41 g/mol
Exact Mass488.14
IUPAC Name6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C23H29BrN4O3/c1-5-27(6-2)12-11-25-21(29)23(31)19-14-17(24)8-10-20(19)26-22(30)28(23)18-9-7-15(3)16(4)13-18/h7-10,13-14,31H,5-6,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyQAESPSSMYVLMRN-UHFFFAOYSA-N
XLogP3.72
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.72
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-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3470588) is 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCN(CC)CCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1.
What is the InChIKey of 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is QAESPSSMYVLMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O3/c1-5-27(6-2)12-11-25-21(29)23(31)19-14-17(24)8-10-20(19)26-22(30)28(23)18-9-7-15(3)16(4)13-18/h7-10,13-14,31H,5-6,11-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 489.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(diethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3470588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).