3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

C13H11BrF3N3O2 — CID 51330900

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NCC(F)(F)F
InChIInChI=1S/C13H11BrF3N3O2/c14-8-1-2-10-9(5-8)12(22)20(7-19-10)4-3-11(21)18-6-13(15,16)17/h1-2,5,7H,3-4,6H2,(H,18,21)
InChIKeyLOWIYKITFNARQJ-UHFFFAOYSA-N
MW378.15 g/mol
LogP2.23
Rot. Bonds4

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 51330900) has the molecular formula C13H11BrF3N3O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID51330900
Molecular FormulaC13H11BrF3N3O2
Molecular Weight378.15 g/mol
Exact Mass377.00
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NCC(F)(F)F
InChIInChI=1S/C13H11BrF3N3O2/c14-8-1-2-10-9(5-8)12(22)20(7-19-10)4-3-11(21)18-6-13(15,16)17/h1-2,5,7H,3-4,6H2,(H,18,21)
InChIKeyLOWIYKITFNARQJ-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
CID 43074401
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 24622378
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-fluorophenyl)propanamide
CID 34745509
N-[3-(aminomethyl)pentan-3-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 119571304
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
5-(6-bromo-4-oxoquinazolin-3-yl)pentanehydrazide
CID 63578850
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 51330900) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)NCC(F)(F)F.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is LOWIYKITFNARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2/c14-8-1-2-10-9(5-8)12(22)20(7-19-10)4-3-11(21)18-6-13(15,16)17/h1-2,5,7H,3-4,6H2,(H,18,21).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 378.15 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 51330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).