6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C15H21ClN4O5S — CID 22268933

IUPAC6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(O)C3OC(C)(C)OC23)n1
InChIInChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyVVJMRWIHZWNKGF-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.61
Rot. Bonds6

About 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 22268933) has the molecular formula C15H21ClN4O5S and a molecular weight of 404.88 g/mol. Its IUPAC name is 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID22268933
Molecular FormulaC15H21ClN4O5S
Molecular Weight404.88 g/mol
Exact Mass404.09
IUPAC Name6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(O)C3OC(C)(C)OC23)n1
InChIInChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyVVJMRWIHZWNKGF-UHFFFAOYSA-N
XLogP2.61
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 22268933) is 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(Cl)c([N+](=O)[O-])c(NC2CC(O)C3OC(C)(C)OC23)n1.
What is the InChIKey of 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is VVJMRWIHZWNKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O5S/c1-4-5-26-14-18-12(16)9(20(22)23)13(19-14)17-7-6-8(21)11-10(7)24-15(2,3)25-11/h7-8,10-11,21H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 404.88 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 22268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).