3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile

C16H18N4O2 — CID 95623485

IUPAC3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(C[C@@H](O)COCc1ccccc1)c1nccnc1C#N
InChIInChI=1S/C16H18N4O2/c1-20(16-15(9-17)18-7-8-19-16)10-14(21)12-22-11-13-5-3-2-4-6-13/h2-8,14,21H,10-12H2,1H3/t14-/m1/s1
InChIKeyLJTLBMMQQYCHBD-CQSZACIVSA-N
MW298.35 g/mol
LogP1.36
Rot. Bonds7

About 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile

3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile (PubChem CID 95623485) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile
PubChem CID95623485
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(C[C@@H](O)COCc1ccccc1)c1nccnc1C#N
InChIInChI=1S/C16H18N4O2/c1-20(16-15(9-17)18-7-8-19-16)10-14(21)12-22-11-13-5-3-2-4-6-13/h2-8,14,21H,10-12H2,1H3/t14-/m1/s1
InChIKeyLJTLBMMQQYCHBD-CQSZACIVSA-N
XLogP1.36
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile
CID 95697288
1-[(7-chloroquinazolin-4-yl)-methylamino]-3-phenylmethoxypropan-2-ol
CID 86941486
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-3-phenylmethoxypropan-2-ol
CID 95356220
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
3-[methyl(propyl)amino]pyrazine-2-carbonitrile
CID 62685552
N-(2-hydroxy-3-phenylmethoxypropyl)-N,2-dimethylpyridine-3-carboxamide
CID 111595938
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253
6-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]-1-methylpyridin-2-one
CID 124721801
methyl(1-phenylmethoxypropan-2-yl)cyanamide
CID 175240736
(2R)-1-[2-bromoprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629005
(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629006

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile (CID 95623485) is 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile is CN(C[C@@H](O)COCc1ccccc1)c1nccnc1C#N.
What is the InChIKey of 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile?
The InChIKey is LJTLBMMQQYCHBD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-20(16-15(9-17)18-7-8-19-16)10-14(21)12-22-11-13-5-3-2-4-6-13/h2-8,14,21H,10-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile?
3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 95623485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).