(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C17H27N3O — CID 134714267

IUPAC(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCC(C)c1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N3O/c1-11(2)17-18-8-12(9-19-17)10-20(3)15-4-13-6-16(21)7-14(13)5-15/h8-9,11,13-16,21H,4-7,10H2,1-3H3/t13-,14+,15?,16?
InChIKeyKZAWWYGGGMABOA-PJPHBNEVSA-N
MW289.42 g/mol
LogP2.58
Rot. Bonds4

About (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134714267) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134714267
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCC(C)c1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1
InChIInChI=1S/C17H27N3O/c1-11(2)17-18-8-12(9-19-17)10-20(3)15-4-13-6-16(21)7-14(13)5-15/h8-9,11,13-16,21H,4-7,10H2,1-3H3/t13-,14+,15?,16?
InChIKeyKZAWWYGGGMABOA-PJPHBNEVSA-N
XLogP2.58
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134714267) is (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CC(C)c1ncc(CN(C)C2C[C@H]3CC(O)C[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is KZAWWYGGGMABOA-PJPHBNEVSA-N. The full InChI is InChI=1S/C17H27N3O/c1-11(2)17-18-8-12(9-19-17)10-20(3)15-4-13-6-16(21)7-14(13)5-15/h8-9,11,13-16,21H,4-7,10H2,1-3H3/t13-,14+,15?,16?.
What are the key properties of (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 289.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[methyl-[(2-propan-2-ylpyrimidin-5-yl)methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134714267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).