[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

C20H27N5O2 — CID 56911399

IUPAC[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESCc1ncccc1Oc1ncnc(N2CC[C@H]3NCCC[C@]3(CO)C2)c1C
InChIInChI=1S/C20H27N5O2/c1-14-18(23-13-24-19(14)27-16-5-3-8-21-15(16)2)25-10-6-17-20(11-25,12-26)7-4-9-22-17/h3,5,8,13,17,22,26H,4,6-7,9-12H2,1-2H3/t17-,20-/m1/s1
InChIKeyBGVDVHAKDVGVIR-YLJYHZDGSA-N
MW369.47 g/mol
LogP2.22
Rot. Bonds4

About [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol

[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (PubChem CID 56911399) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
PubChem CID56911399
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
SMILESCc1ncccc1Oc1ncnc(N2CC[C@H]3NCCC[C@]3(CO)C2)c1C
InChIInChI=1S/C20H27N5O2/c1-14-18(23-13-24-19(14)27-16-5-3-8-21-15(16)2)25-10-6-17-20(11-25,12-26)7-4-9-22-17/h3,5,8,13,17,22,26H,4,6-7,9-12H2,1-2H3/t17-,20-/m1/s1
InChIKeyBGVDVHAKDVGVIR-YLJYHZDGSA-N
XLogP2.22
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-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-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol (CID 56911399) is [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-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-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is Cc1ncccc1Oc1ncnc(N2CC[C@H]3NCCC[C@]3(CO)C2)c1C.
What is the InChIKey of [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is BGVDVHAKDVGVIR-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-18(23-13-24-19(14)27-16-5-3-8-21-15(16)2)25-10-6-17-20(11-25,12-26)7-4-9-22-17/h3,5,8,13,17,22,26H,4,6-7,9-12H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol?
[(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 369.47 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 56911399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).