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

C22H27BrN4O3 — CID 3238244

IUPAC6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C
InChIInChI=1S/C22H27BrN4O3/c1-14-6-8-17(12-15(14)2)27-21(29)25-19-9-7-16(23)13-18(19)22(27,30)20(28)24-10-5-11-26(3)4/h6-9,12-13,30H,5,10-11H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyUNVZFPAVCQIWCI-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.33
Rot. Bonds6

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

6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3238244) has the molecular formula C22H27BrN4O3 and a molecular weight of 475.39 g/mol. Its IUPAC name is 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3238244
Molecular FormulaC22H27BrN4O3
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Name6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C
InChIInChI=1S/C22H27BrN4O3/c1-14-6-8-17(12-15(14)2)27-21(29)25-19-9-7-16(23)13-18(19)22(27,30)20(28)24-10-5-11-26(3)4/h6-9,12-13,30H,5,10-11H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyUNVZFPAVCQIWCI-UHFFFAOYSA-N
XLogP3.33
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3238244) is 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCN(C)C)cc1C.
What is the InChIKey of 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is UNVZFPAVCQIWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O3/c1-14-6-8-17(12-15(14)2)27-21(29)25-19-9-7-16(23)13-18(19)22(27,30)20(28)24-10-5-11-26(3)4/h6-9,12-13,30H,5,10-11H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(dimethylamino)propyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3238244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).