2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane

C27H41Cl2F2N5O4S — CID 158432429

IUPAC2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
SMILESC.CC1(C)OC2[C@H](N)C[C@H](OCCO)[C@H]2O1.CCCSc1nc(Cl)c(N)c(Cl)n1.N[C@@H]1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C10H19NO4.C9H9F2N.C7H9Cl2N3S.CH4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;10-7-2-1-5(3-8(7)11)6-4-9(6)12;1-2-3-13-7-11-5(8)4(10)6(9)12-7;/h6-9,12H,3-5,11H2,1-2H3;1-3,6,9H,4,12H2;2-3,10H2,1H3;1H4/t6-,7+,8?,9-;6?,9-;;/m11../s1
InChIKeyHBUXPCDDKRKONE-SOXVSKBFSA-N
MW640.63 g/mol
LogP4.90
Rot. Bonds7

About 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane

2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane (PubChem CID 158432429) has the molecular formula C27H41Cl2F2N5O4S and a molecular weight of 640.63 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane.

Molecular Properties

Compound Name2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
PubChem CID158432429
Molecular FormulaC27H41Cl2F2N5O4S
Molecular Weight640.63 g/mol
Exact Mass639.22
IUPAC Name2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
SMILESC.CC1(C)OC2[C@H](N)C[C@H](OCCO)[C@H]2O1.CCCSc1nc(Cl)c(N)c(Cl)n1.N[C@@H]1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C10H19NO4.C9H9F2N.C7H9Cl2N3S.CH4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;10-7-2-1-5(3-8(7)11)6-4-9(6)12;1-2-3-13-7-11-5(8)4(10)6(9)12-7;/h6-9,12H,3-5,11H2,1-2H3;1-3,6,9H,4,12H2;2-3,10H2,1H3;1H4/t6-,7+,8?,9-;6?,9-;;/m11../s1
InChIKeyHBUXPCDDKRKONE-SOXVSKBFSA-N
XLogP4.90
TPSA151.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane?
The IUPAC name of 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane (CID 158432429) is 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane.
What is the SMILES notation for 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane?
The canonical SMILES for 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane is C.CC1(C)OC2[C@H](N)C[C@H](OCCO)[C@H]2O1.CCCSc1nc(Cl)c(N)c(Cl)n1.N[C@@H]1CC1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane?
The InChIKey is HBUXPCDDKRKONE-SOXVSKBFSA-N. The full InChI is InChI=1S/C10H19NO4.C9H9F2N.C7H9Cl2N3S.CH4/c1-10(2)14-8-6(11)5-7(9(8)15-10)13-4-3-12;10-7-2-1-5(3-8(7)11)6-4-9(6)12;1-2-3-13-7-11-5(8)4(10)6(9)12-7;/h6-9,12H,3-5,11H2,1-2H3;1-3,6,9H,4,12H2;2-3,10H2,1H3;1H4/t6-,7+,8?,9-;6?,9-;;/m11../s1.
What are the key properties of 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane?
2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane has a molecular weight of 640.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane is sourced from PubChem (CID 158432429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).