(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C14H20FN3O — CID 139014297

IUPAC(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](O)CC[C@H]3C2)c1F
InChIInChI=1S/C14H20FN3O/c1-2-12-13(15)14(17-8-16-12)18-6-9-3-4-11(19)5-10(9)7-18/h8-11,19H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyOVIKDVOHRYNFHZ-AXFHLTTASA-N
MW265.33 g/mol
LogP1.78
Rot. Bonds2

About (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 139014297) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID139014297
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1ncnc(N2C[C@H]3C[C@@H](O)CC[C@H]3C2)c1F
InChIInChI=1S/C14H20FN3O/c1-2-12-13(15)14(17-8-16-12)18-6-9-3-4-11(19)5-10(9)7-18/h8-11,19H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyOVIKDVOHRYNFHZ-AXFHLTTASA-N
XLogP1.78
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434880
1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106845
1-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(oxetan-3-yl)azetidin-3-amine
CID 136571599
3-ethyl-6-[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155980643
4-ethyl-5-fluoro-6-[4-[(2S)-oxolan-2-yl]piperidin-1-yl]pyrimidine
CID 125138301
(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910903
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
4-[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpyrazolo[1,5-a]pyrazine
CID 155942024
4-[[5-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-oxazole
CID 155941681
4-(4-cyclohexylpiperazin-1-yl)-6-ethyl-5-fluoropyrimidine
CID 133420970
methyl 1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidine-3-carboxylate
CID 103880059
4-(6-ethyl-5-fluoropyrimidin-4-yl)morpholine-2-carbonitrile
CID 103880094

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 139014297) is (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCc1ncnc(N2C[C@H]3C[C@@H](O)CC[C@H]3C2)c1F.
What is the InChIKey of (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is OVIKDVOHRYNFHZ-AXFHLTTASA-N. The full InChI is InChI=1S/C14H20FN3O/c1-2-12-13(15)14(17-8-16-12)18-6-9-3-4-11(19)5-10(9)7-18/h8-11,19H,2-7H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 265.33 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 139014297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).