6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide

C20H21BrN4O2S — CID 5059985

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1
InChIInChI=1S/C20H21BrN4O2S/c21-14-8-9-17-16(12-14)19(27)25(20(28)24-17)11-5-1-2-7-18(26)23-13-15-6-3-4-10-22-15/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,23,26)(H,24,28)
InChIKeyDAWSNUIRCNWYOQ-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.09
Rot. Bonds8

About 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide (PubChem CID 5059985) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
PubChem CID5059985
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
SMILESO=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1
InChIInChI=1S/C20H21BrN4O2S/c21-14-8-9-17-16(12-14)19(27)25(20(28)24-17)11-5-1-2-7-18(26)23-13-15-6-3-4-10-22-15/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,23,26)(H,24,28)
InChIKeyDAWSNUIRCNWYOQ-UHFFFAOYSA-N
XLogP4.09
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 4302416
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
CID 5111170
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
N,N'-bis(pyridin-2-ylmethyl)heptanediamide;molecular hydrogen
CID 143988612
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide (CID 5059985) is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide is O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide?
The InChIKey is DAWSNUIRCNWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c21-14-8-9-17-16(12-14)19(27)25(20(28)24-17)11-5-1-2-7-18(26)23-13-15-6-3-4-10-22-15/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,23,26)(H,24,28).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide has a molecular weight of 461.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 5059985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).