(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C13H19FN4O2 — CID 72886219

IUPAC(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCOc1nc(N2CC[C@@]3(O)CCNC[C@H]3C2)ncc1F
InChIInChI=1S/C13H19FN4O2/c1-20-11-10(14)7-16-12(17-11)18-5-3-13(19)2-4-15-6-9(13)8-18/h7,9,15,19H,2-6,8H2,1H3/t9-,13-/m0/s1
InChIKeyDXHONXMFQDQSNF-ZANVPECISA-N
MW282.32 g/mol
LogP0.17
Rot. Bonds2

About (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72886219) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72886219
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCOc1nc(N2CC[C@@]3(O)CCNC[C@H]3C2)ncc1F
InChIInChI=1S/C13H19FN4O2/c1-20-11-10(14)7-16-12(17-11)18-5-3-13(19)2-4-15-6-9(13)8-18/h7,9,15,19H,2-6,8H2,1H3/t9-,13-/m0/s1
InChIKeyDXHONXMFQDQSNF-ZANVPECISA-N
XLogP0.17
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-Ethylpiperidin-1-YL)ethyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 129608927
5-fluoro-N-[(1-isobutylpiperidin-4-yl)methyl]-4-methoxypyrimidin-2-amine
CID 129619994
N-[(1-acetylpiperidin-4-yl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 129621793
{2-[1-(5-Fluoro-4-methoxy-2-pyrimidinyl)-3-piperidinyl]ethyl}amine diacetate
CID 122556660
(1-{2-[(5-Fluoro-4-methoxypyrimidin-2-YL)amino]ethyl}piperidin-4-YL)methanol
CID 122558726
rel-(3S,4S)-4-{[(5-fluoro-4-methoxy-2-pyrimidinyl)amino]methyl}-3-piperidinol acetate (salt)
CID 122563009
1-{3-[(5-Fluoro-4-methoxypyrimidin-2-YL)amino]propyl}piperidine-4-carboxamide
CID 122570506
5-Fluoro-4-methoxy-N-[2-(1-methylpiperidin-3-YL)ethyl]pyrimidin-2-amine
CID 122571963
2-[(3R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 125435566
2-[(3S)-1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-3-yl]ethanamine
CID 125435567
5-fluoro-4-methoxy-N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]pyrimidin-2-amine
CID 125447892
5-fluoro-4-methoxy-N-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]pyrimidin-2-amine
CID 125447893

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72886219) is (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is COc1nc(N2CC[C@@]3(O)CCNC[C@H]3C2)ncc1F.
What is the InChIKey of (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is DXHONXMFQDQSNF-ZANVPECISA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-20-11-10(14)7-16-12(17-11)18-5-3-13(19)2-4-15-6-9(13)8-18/h7,9,15,19H,2-6,8H2,1H3/t9-,13-/m0/s1.
What are the key properties of (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 282.32 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-fluoro-4-methoxypyrimidin-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72886219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).