(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H25ClN4O2 — CID 172661811

IUPAC(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1cnc(N)nc1N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H25ClN4O2/c1-2-12-9-23-20(22)24-19(12)25-10-13-6-17(26)18(7-14(13)11-25)27-16-5-3-4-15(21)8-16/h3-5,8-9,13-14,17-18,26H,2,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,14+,17+,18+/m0/s1
InChIKeyPNMJAIUATACXOQ-MJSCVDMRSA-N
MW388.90 g/mol
LogP2.93
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172661811) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172661811
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCc1cnc(N)nc1N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H25ClN4O2/c1-2-12-9-23-20(22)24-19(12)25-10-13-6-17(26)18(7-14(13)11-25)27-16-5-3-4-15(21)8-16/h3-5,8-9,13-14,17-18,26H,2,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,14+,17+,18+/m0/s1
InChIKeyPNMJAIUATACXOQ-MJSCVDMRSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 172665420
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672660
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 172670290
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-ethoxy-2-methylpropan-1-one
CID 172669628
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-(piperidin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;dihydrochloride
CID 172912751
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172913052
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912462
1-[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(dimethylamino)ethanone;formic acid
CID 172912657
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 172665660
1-[4-[[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]thiophen-2-yl]ethanone
CID 172660804
[(3aS,5R,6R,7aR)-5-(3-chlorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-benzimidazol-2-yl)methanone
CID 172668449
(3aR,5R,6R,7aS)-6-(3-chlorophenoxy)-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670027

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172661811) is (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCc1cnc(N)nc1N1C[C@H]2C[C@@H](Oc3cccc(Cl)c3)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PNMJAIUATACXOQ-MJSCVDMRSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-2-12-9-23-20(22)24-19(12)25-10-13-6-17(26)18(7-14(13)11-25)27-16-5-3-4-15(21)8-16/h3-5,8-9,13-14,17-18,26H,2,6-7,10-11H2,1H3,(H2,22,23,24)/t13-,14+,17+,18+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 388.90 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(2-amino-5-ethylpyrimidin-4-yl)-6-(3-chlorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172661811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).