2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

C18H29ClN4O4S — CID 22268915

About 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol (PubChem CID 22268915) has the molecular formula C18H29ClN4O4S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
• PubChem CID: 22268915
• Molecular Formula: C18H29ClN4O4S
• Molecular Weight: 432.97 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
• SMILES: CCCCSc1nc(Cl)c(N)c(NC2CC(OCCO)C3OC(C)(C)OC23)n1
• InChI: InChI=1S/C18H29ClN4O4S/c1-4-5-8-28-17-22-15(19)12(20)16(23-17)21-10-9-11(25-7-6-24)14-13(10)26-18(2,3)27-14/h10-11,13-14,24H,4-9,20H2,1-3H3,(H,21,22,23)
• InChIKey: RFQJZWPFZMOCNK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 111.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.97
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?

The IUPAC name of 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol (CID 22268915) is 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol.

What is the SMILES notation for 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?

The canonical SMILES for 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol is CCCCSc1nc(Cl)c(N)c(NC2CC(OCCO)C3OC(C)(C)OC23)n1.

What is the InChIKey of 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?

The InChIKey is RFQJZWPFZMOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O4S/c1-4-5-8-28-17-22-15(19)12(20)16(23-17)21-10-9-11(25-7-6-24)14-13(10)26-18(2,3)27-14/h10-11,13-14,24H,4-9,20H2,1-3H3,(H,21,22,23).

What are the key properties of 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?

2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol has a molecular weight of 432.97 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol is sourced from PubChem (CID 22268915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).