N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C21H22Cl2N4O2S — CID 16517234

About N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 16517234) has the molecular formula C21H22Cl2N4O2S and a molecular weight of 465.41 g/mol. Its IUPAC name is N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 16517234
• Molecular Formula: C21H22Cl2N4O2S
• Molecular Weight: 465.41 g/mol
• Exact Mass: 464.08
• IUPAC Name: N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: Cc1nc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c(Cl)cc1Cl
• InChI: InChI=1S/C21H22Cl2N4O2S/c1-12(2)8-9-27-20(29)14-6-4-5-7-17(14)25-21(27)30-11-18(28)26-19-16(23)10-15(22)13(3)24-19/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,26,28)
• InChIKey: JHEXMZCBHIGIGK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.41
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 16517234) is N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1nc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c(Cl)cc1Cl.

What is the InChIKey of N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is JHEXMZCBHIGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S/c1-12(2)8-9-27-20(29)14-6-4-5-7-17(14)25-21(27)30-11-18(28)26-19-16(23)10-15(22)13(3)24-19/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,26,28).

What are the key properties of N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 465.41 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16517234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).