3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C20H17BrN6O2 — CID 55908017

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C20H17BrN6O2/c21-15-5-6-18-16(9-15)20(29)26(13-23-18)8-7-19(28)25-17-4-2-1-3-14(17)10-27-12-22-11-24-27/h1-6,9,11-13H,7-8,10H2,(H,25,28)
InChIKeyYLKVSOFUJQPFEL-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.83
Rot. Bonds6

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 55908017) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID55908017
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C20H17BrN6O2/c21-15-5-6-18-16(9-15)20(29)26(13-23-18)8-7-19(28)25-17-4-2-1-3-14(17)10-27-12-22-11-24-27/h1-6,9,11-13H,7-8,10H2,(H,25,28)
InChIKeyYLKVSOFUJQPFEL-UHFFFAOYSA-N
XLogP2.83
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-benzylphenyl)-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 30288435
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884886
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylphenyl)propanamide
CID 31150939
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(2-phenylethoxy)phenyl]propanamide
CID 55675001
N-(2-benzylphenyl)-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide
CID 30763561
2-[2-[[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-N-methylacetamide
CID 55760929
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-iodophenyl)propanamide
CID 30286634
2-(4-bromophenoxy)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55907752
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-fluorophenyl)propanamide
CID 34745509
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 31113625

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 55908017) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccccc1Cn1cncn1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is YLKVSOFUJQPFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c21-15-5-6-18-16(9-15)20(29)26(13-23-18)8-7-19(28)25-17-4-2-1-3-14(17)10-27-12-22-11-24-27/h1-6,9,11-13H,7-8,10H2,(H,25,28).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 453.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 55908017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).