[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone

C19H22N4O3 — CID 56862961

IUPAC[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C19H22N4O3/c24-16-6-12-10-23(11-13(12)7-17(16)25)18(26)14-8-20-19(21-9-14)22-15-4-2-1-3-5-15/h1-5,8-9,12-13,16-17,24-25H,6-7,10-11H2,(H,20,21,22)/t12-,13+,16-,17-/m0/s1
InChIKeyRAZXMDJRTSAJHU-RMHZUWNSSA-N
MW354.41 g/mol
LogP1.42
Rot. Bonds3

About [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone

[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone (PubChem CID 56862961) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
PubChem CID56862961
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
SMILESO=C(c1cnc(Nc2ccccc2)nc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C19H22N4O3/c24-16-6-12-10-23(11-13(12)7-17(16)25)18(26)14-8-20-19(21-9-14)22-15-4-2-1-3-5-15/h1-5,8-9,12-13,16-17,24-25H,6-7,10-11H2,(H,20,21,22)/t12-,13+,16-,17-/m0/s1
InChIKeyRAZXMDJRTSAJHU-RMHZUWNSSA-N
XLogP1.42
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone (CID 56862961) is [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone is O=C(c1cnc(Nc2ccccc2)nc1)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
The InChIKey is RAZXMDJRTSAJHU-RMHZUWNSSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-16-6-12-10-23(11-13(12)7-17(16)25)18(26)14-8-20-19(21-9-14)22-15-4-2-1-3-5-15/h1-5,8-9,12-13,16-17,24-25H,6-7,10-11H2,(H,20,21,22)/t12-,13+,16-,17-/m0/s1.
What are the key properties of [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone?
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone is sourced from PubChem (CID 56862961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).