2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine

C19H26N4O2 — CID 13449318

IUPAC2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine
SMILESCOc1ccc(CN2[C@H](C)CN(c3ncccn3)C[C@@H]2C)cc1OC
InChIInChI=1S/C19H26N4O2/c1-14-11-22(19-20-8-5-9-21-19)12-15(2)23(14)13-16-6-7-17(24-3)18(10-16)25-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15+
InChIKeyZDVOTIARHGBANT-GASCZTMLSA-N
MW342.44 g/mol
LogP2.59
Rot. Bonds5

About 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine

2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine (PubChem CID 13449318) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine
PubChem CID13449318
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine
SMILESCOc1ccc(CN2[C@H](C)CN(c3ncccn3)C[C@@H]2C)cc1OC
InChIInChI=1S/C19H26N4O2/c1-14-11-22(19-20-8-5-9-21-19)12-15(2)23(14)13-16-6-7-17(24-3)18(10-16)25-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15+
InChIKeyZDVOTIARHGBANT-GASCZTMLSA-N
XLogP2.59
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-pyridin-2-ylpiperazine
CID 129361888
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201050
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
2-[3,5-dimethyl-4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 18685195
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108506303

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine (CID 13449318) is 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine is COc1ccc(CN2[C@H](C)CN(c3ncccn3)C[C@@H]2C)cc1OC.
What is the InChIKey of 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine?
The InChIKey is ZDVOTIARHGBANT-GASCZTMLSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-11-22(19-20-8-5-9-21-19)12-15(2)23(14)13-16-6-7-17(24-3)18(10-16)25-4/h5-10,14-15H,11-13H2,1-4H3/t14-,15+.
What are the key properties of 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine?
2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine has a molecular weight of 342.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 13449318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).