5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile

C15H14N4O3 — CID 90771257

IUPAC5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(C#N)nc2)c1O
InChIInChI=1S/C15H14N4O3/c1-14-3-4-15(2,22-14)11-10(14)12(20)19(13(11)21)8-6-17-9(5-16)18-7-8/h6-7,20-21H,3-4H2,1-2H3/t14-,15+
InChIKeyZJMIHGNQKFXDFV-GASCZTMLSA-N
MW298.30 g/mol
LogP1.80
Rot. Bonds1

About 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile

5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile (PubChem CID 90771257) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile
PubChem CID90771257
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(C#N)nc2)c1O
InChIInChI=1S/C15H14N4O3/c1-14-3-4-15(2,22-14)11-10(14)12(20)19(13(11)21)8-6-17-9(5-16)18-7-8/h6-7,20-21H,3-4H2,1-2H3/t14-,15+
InChIKeyZJMIHGNQKFXDFV-GASCZTMLSA-N
XLogP1.80
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 54071022
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
CID 54443624
(4S,7R)-4,7-dimethyl-2-(2-methylsulfanylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90741765
(4S,7R)-2-imidazo[1,2-a]pyridin-6-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90795341
(4R,7S)-4,7-dimethyl-2-(2-methylsulfonylpyrimidin-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90833021

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile (CID 90771257) is 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2cnc(C#N)nc2)c1O.
What is the InChIKey of 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile?
The InChIKey is ZJMIHGNQKFXDFV-GASCZTMLSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-14-3-4-15(2,22-14)11-10(14)12(20)19(13(11)21)8-6-17-9(5-16)18-7-8/h6-7,20-21H,3-4H2,1-2H3/t14-,15+.
What are the key properties of 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile?
5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile has a molecular weight of 298.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,7S)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 90771257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).