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

C21H25BrN4O3 — CID 4057816

IUPAC6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyKRIQSDHXDTXYKH-UHFFFAOYSA-N
MW461.36 g/mol
LogP2.94
Rot. Bonds5

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

6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4057816) 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-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4057816
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyKRIQSDHXDTXYKH-UHFFFAOYSA-N
XLogP2.94
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.94
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-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4057816) is 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is Cc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCN(C)C)cc1C.
What is the InChIKey of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is KRIQSDHXDTXYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-13-5-7-16(11-14(13)2)26-20(28)24-18-8-6-15(22)12-17(18)21(26,29)19(27)23-9-10-25(3)4/h5-8,11-12,29H,9-10H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-N-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 2.94, 5 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-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4057816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).