6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine

C17H24ClF2N5O3S — CID 123456365

IUPAC6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine
SMILES[H]/N=N/c1c(Cl)nc(SCCC)nc1NC1CC(OCC(F)F)C2OC(C)(C)OC12
InChIInChI=1S/C17H24ClF2N5O3S/c1-4-5-29-16-23-14(18)11(25-21)15(24-16)22-8-6-9(26-7-10(19)20)13-12(8)27-17(2,3)28-13/h8-10,12-13,21H,4-7H2,1-3H3,(H,22,23,24)/b25-21+
InChIKeyXFINUZSSVGKLSV-NJNXFGOHSA-N
MW451.93 g/mol
LogP4.65
Rot. Bonds9

About 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine

6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine (PubChem CID 123456365) has the molecular formula C17H24ClF2N5O3S and a molecular weight of 451.93 g/mol. Its IUPAC name is 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine
PubChem CID123456365
Molecular FormulaC17H24ClF2N5O3S
Molecular Weight451.93 g/mol
Exact Mass451.13
IUPAC Name6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine
SMILES[H]/N=N/c1c(Cl)nc(SCCC)nc1NC1CC(OCC(F)F)C2OC(C)(C)OC12
InChIInChI=1S/C17H24ClF2N5O3S/c1-4-5-29-16-23-14(18)11(25-21)15(24-16)22-8-6-9(26-7-10(19)20)13-12(8)27-17(2,3)28-13/h8-10,12-13,21H,4-7H2,1-3H3,(H,22,23,24)/b25-21+
InChIKeyXFINUZSSVGKLSV-NJNXFGOHSA-N
XLogP4.65
TPSA101.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine (CID 123456365) is 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine is [H]/N=N/c1c(Cl)nc(SCCC)nc1NC1CC(OCC(F)F)C2OC(C)(C)OC12.
What is the InChIKey of 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is XFINUZSSVGKLSV-NJNXFGOHSA-N. The full InChI is InChI=1S/C17H24ClF2N5O3S/c1-4-5-29-16-23-14(18)11(25-21)15(24-16)22-8-6-9(26-7-10(19)20)13-12(8)27-17(2,3)28-13/h8-10,12-13,21H,4-7H2,1-3H3,(H,22,23,24)/b25-21+.
What are the key properties of 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine?
6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 451.93 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-diazenyl-N-[4-(2,2-difluoroethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 123456365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).