ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate

C19H27ClN4O7S — CID 89036301

IUPACethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2C[C@H](OCC(=O)OCC)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C19H27ClN4O7S/c1-5-7-32-18-22-16(20)13(24(26)27)17(23-18)21-10-8-11(29-9-12(25)28-6-2)15-14(10)30-19(3,4)31-15/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,23)/t10?,11-,14-,15+/m0/s1
InChIKeyRPJIECYPGKCECM-FCXHOERTSA-N
MW490.97 g/mol
LogP3.19
Rot. Bonds10

About ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate

ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate (PubChem CID 89036301) has the molecular formula C19H27ClN4O7S and a molecular weight of 490.97 g/mol. Its IUPAC name is ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate
PubChem CID89036301
Molecular FormulaC19H27ClN4O7S
Molecular Weight490.97 g/mol
Exact Mass490.13
IUPAC Nameethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NC2C[C@H](OCC(=O)OCC)[C@H]3OC(C)(C)O[C@@H]23)n1
InChIInChI=1S/C19H27ClN4O7S/c1-5-7-32-18-22-16(20)13(24(26)27)17(23-18)21-10-8-11(29-9-12(25)28-6-2)15-14(10)30-19(3,4)31-15/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,23)/t10?,11-,14-,15+/m0/s1
InChIKeyRPJIECYPGKCECM-FCXHOERTSA-N
XLogP3.19
TPSA134.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate (CID 89036301) is ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate is CCCSc1nc(Cl)c([N+](=O)[O-])c(NC2C[C@H](OCC(=O)OCC)[C@H]3OC(C)(C)O[C@@H]23)n1.
What is the InChIKey of ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate?
The InChIKey is RPJIECYPGKCECM-FCXHOERTSA-N. The full InChI is InChI=1S/C19H27ClN4O7S/c1-5-7-32-18-22-16(20)13(24(26)27)17(23-18)21-10-8-11(29-9-12(25)28-6-2)15-14(10)30-19(3,4)31-15/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,23)/t10?,11-,14-,15+/m0/s1.
What are the key properties of ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate?
ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate has a molecular weight of 490.97 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aR,4S,6aS)-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-yl]oxy]acetate is sourced from PubChem (CID 89036301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).