dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium

C20H30N5O3S+ — CID 9374241

About dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium

dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium (PubChem CID 9374241) has the molecular formula C20H30N5O3S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
• PubChem CID: 9374241
• Molecular Formula: C20H30N5O3S+
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.21
• IUPAC Name: dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium
• SMILES: CC(C)NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+](C)C
• InChI: InChI=1S/C20H29N5O3S/c1-14(2)22-17(26)12-21-18(27)13-29-20-23-16-9-6-5-8-15(16)19(28)25(20)11-7-10-24(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,27)(H,22,26)/p+1
• InChIKey: LIZPDFHIVLHOHB-UHFFFAOYSA-O
• XLogP: -0.34
• TPSA: 97.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium?

The IUPAC name of dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium (CID 9374241) is dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium?

The canonical SMILES for dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium is CC(C)NC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1CCC[NH+](C)C.

What is the InChIKey of dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium?

The InChIKey is LIZPDFHIVLHOHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N5O3S/c1-14(2)22-17(26)12-21-18(27)13-29-20-23-16-9-6-5-8-15(16)19(28)25(20)11-7-10-24(3)4/h5-6,8-9,14H,7,10-13H2,1-4H3,(H,21,27)(H,22,26)/p+1.

What are the key properties of dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium?

dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium has a molecular weight of 420.56 g/mol, XLogP of -0.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[4-oxo-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]sulfanylquinazolin-3-yl]propyl]azanium is sourced from PubChem (CID 9374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).