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

C15H21ClFN5O3S — CID 123995221

IUPAC6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILES[H]/N=N/c1c(Cl)nc(SCCC)nc1NC1C(F)C(O)C2OC(C)(C)OC12
InChIInChI=1S/C15H21ClFN5O3S/c1-4-5-26-14-20-12(16)8(22-18)13(21-14)19-7-6(17)9(23)11-10(7)24-15(2,3)25-11/h6-7,9-11,18,23H,4-5H2,1-3H3,(H,19,20,21)/b22-18+
InChIKeyMLDMFNVSFYOMDO-RELWKKBWSA-N
MW405.88 g/mol
LogP3.31
Rot. Bonds6

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

6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 123995221) has the molecular formula C15H21ClFN5O3S and a molecular weight of 405.88 g/mol. Its IUPAC name is 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID123995221
Molecular FormulaC15H21ClFN5O3S
Molecular Weight405.88 g/mol
Exact Mass405.10
IUPAC Name6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILES[H]/N=N/c1c(Cl)nc(SCCC)nc1NC1C(F)C(O)C2OC(C)(C)OC12
InChIInChI=1S/C15H21ClFN5O3S/c1-4-5-26-14-20-12(16)8(22-18)13(21-14)19-7-6(17)9(23)11-10(7)24-15(2,3)25-11/h6-7,9-11,18,23H,4-5H2,1-3H3,(H,19,20,21)/b22-18+
InChIKeyMLDMFNVSFYOMDO-RELWKKBWSA-N
XLogP3.31
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.31
H-Bond Donors ≤ 53
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-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 123995221) is 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-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-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is [H]/N=N/c1c(Cl)nc(SCCC)nc1NC1C(F)C(O)C2OC(C)(C)OC12.
What is the InChIKey of 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is MLDMFNVSFYOMDO-RELWKKBWSA-N. The full InChI is InChI=1S/C15H21ClFN5O3S/c1-4-5-26-14-20-12(16)8(22-18)13(21-14)19-7-6(17)9(23)11-10(7)24-15(2,3)25-11/h6-7,9-11,18,23H,4-5H2,1-3H3,(H,19,20,21)/b22-18+.
What are the key properties of 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 405.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-5-diazenyl-2-propylsulfanylpyrimidin-4-yl)amino]-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 123995221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).