(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

C15H19Cl2N3O2 — CID 137480591

IUPAC(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2cnc(Cl)cc2Cl)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C15H19Cl2N3O2/c1-8(2)13-15(22-4)19-11(14(20-13)21-3)5-9-7-18-12(17)6-10(9)16/h6-8,11,13H,5H2,1-4H3/t11-,13+/m1/s1
InChIKeyNEQGNCBHXDBYFJ-YPMHNXCESA-N
MW344.24 g/mol
LogP3.43
Rot. Bonds3

About (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine

(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 137480591) has the molecular formula C15H19Cl2N3O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID137480591
Molecular FormulaC15H19Cl2N3O2
Molecular Weight344.24 g/mol
Exact Mass343.09
IUPAC Name(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2cnc(Cl)cc2Cl)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C15H19Cl2N3O2/c1-8(2)13-15(22-4)19-11(14(20-13)21-3)5-9-7-18-12(17)6-10(9)16/h6-8,11,13H,5H2,1-4H3/t11-,13+/m1/s1
InChIKeyNEQGNCBHXDBYFJ-YPMHNXCESA-N
XLogP3.43
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(6-Chloropyridin-3-yl)propan-1-ol
CID 14071569
(NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]oxolan-2-ylidene]nitramide
CID 76334700
2-Chloro-3-(4-fluorotetrahydro-2H-pyran-4-YL)pyridine
CID 59327013
3-Chloro-2-fluoro-5-(4-methoxybutan-2-yl)pyridine
CID 123887480
4-(3-Chloro-4-pyridinyl)butyl acetate
CID 102497292
2-Chloro-3-[2-(2-ethylhexoxy)ethyl]pyridine
CID 134969340
(1ez,2e)-3-(4-chlorophenyl)-N-hexyloxy-1(pyridin-3-yl)prop-2-en-1-imine
CID 138858194
4-(2-chloropyridin-4-yl)-N,N-dimethylbutan-2-amine
CID 139211017
1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215549
1-(3-chloro-4-pyridinyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215555
3-[3-(3-Chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine
CID 113462387
4-[(3-Chloro-4-pyridinyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 113810916

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 137480591) is (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is COC1=N[C@H](Cc2cnc(Cl)cc2Cl)C(OC)=N[C@H]1C(C)C.
What is the InChIKey of (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is NEQGNCBHXDBYFJ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H19Cl2N3O2/c1-8(2)13-15(22-4)19-11(14(20-13)21-3)5-9-7-18-12(17)6-10(9)16/h6-8,11,13H,5H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
(2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 344.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(4,6-dichloro-3-pyridinyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 137480591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).