[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C14H20ClN3O3 — CID 86618724

IUPAC[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCN(c1cc(Cl)ncn1)[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H20ClN3O3/c1-14(2)20-12-8(6-19)4-9(13(12)21-14)18(3)11-5-10(15)16-7-17-11/h5,7-9,12-13,19H,4,6H2,1-3H3/t8-,9-,12-,13+/m1/s1
InChIKeySJZGKKUILDXXMI-RQSQLSILSA-N
MW313.79 g/mol
LogP1.47
Rot. Bonds3

About [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 86618724) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID86618724
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCN(c1cc(Cl)ncn1)[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H20ClN3O3/c1-14(2)20-12-8(6-19)4-9(13(12)21-14)18(3)11-5-10(15)16-7-17-11/h5,7-9,12-13,19H,4,6H2,1-3H3/t8-,9-,12-,13+/m1/s1
InChIKeySJZGKKUILDXXMI-RQSQLSILSA-N
XLogP1.47
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 86618724) is [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CN(c1cc(Cl)ncn1)[C@@H]1C[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is SJZGKKUILDXXMI-RQSQLSILSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2)20-12-8(6-19)4-9(13(12)21-14)18(3)11-5-10(15)16-7-17-11/h5,7-9,12-13,19H,4,6H2,1-3H3/t8-,9-,12-,13+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 313.79 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[(6-chloropyrimidin-4-yl)-methylamino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 86618724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).