[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

C16H26N4O — CID 126441842

IUPAC[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESCCc1nc(N2CC[C@H]3NCCC[C@]3(CO)C2)ncc1C
InChIInChI=1S/C16H26N4O/c1-3-13-12(2)9-18-15(19-13)20-8-5-14-16(10-20,11-21)6-4-7-17-14/h9,14,17,21H,3-8,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyZNCXKNNZOQECDB-GDBMZVCRSA-N
MW290.41 g/mol
LogP1.29
Rot. Bonds3

About [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (PubChem CID 126441842) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
PubChem CID126441842
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESCCc1nc(N2CC[C@H]3NCCC[C@]3(CO)C2)ncc1C
InChIInChI=1S/C16H26N4O/c1-3-13-12(2)9-18-15(19-13)20-8-5-14-16(10-20,11-21)6-4-7-17-14/h9,14,17,21H,3-8,10-11H2,1-2H3/t14-,16-/m1/s1
InChIKeyZNCXKNNZOQECDB-GDBMZVCRSA-N
XLogP1.29
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (CID 126441842) is [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is CCc1nc(N2CC[C@H]3NCCC[C@]3(CO)C2)ncc1C.
What is the InChIKey of [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is ZNCXKNNZOQECDB-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-13-12(2)9-18-15(19-13)20-8-5-14-16(10-20,11-21)6-4-7-17-14/h9,14,17,21H,3-8,10-11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
[(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 290.41 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-(4-ethyl-5-methylpyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 126441842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).