N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine

C17H22N4O2 — CID 96525946

IUPACN-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)c3ncccn3)C2)c1
InChIInChI=1S/C17H22N4O2/c1-20(17-18-6-4-7-19-17)13-5-8-21(12-13)14-9-15(22-2)11-16(10-14)23-3/h4,6-7,9-11,13H,5,8,12H2,1-3H3/t13-/m0/s1
InChIKeyJSJPOXQAAQEKLO-ZDUSSCGKSA-N
MW314.39 g/mol
LogP2.21
Rot. Bonds5

About N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine

N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine (PubChem CID 96525946) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
PubChem CID96525946
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
SMILESCOc1cc(OC)cc(N2CC[C@H](N(C)c3ncccn3)C2)c1
InChIInChI=1S/C17H22N4O2/c1-20(17-18-6-4-7-19-17)13-5-8-21(12-13)14-9-15(22-2)11-16(10-14)23-3/h4,6-7,9-11,13H,5,8,12H2,1-3H3/t13-/m0/s1
InChIKeyJSJPOXQAAQEKLO-ZDUSSCGKSA-N
XLogP2.21
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine
CID 71863951
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-methoxy-N-methylpyrimidin-2-amine
CID 133356607
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133356610
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133428769
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133356577
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133356559
4-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996152
(3R)-1-(3,5-dimethoxyphenyl)-N-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidin-3-amine
CID 96569478
5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996151
N-[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylthiophene-3-carboxamide
CID 96568851
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-N-methylpyrimidin-2-amine
CID 171995780
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111925574

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine (CID 96525946) is N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine is COc1cc(OC)cc(N2CC[C@H](N(C)c3ncccn3)C2)c1.
What is the InChIKey of N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine?
The InChIKey is JSJPOXQAAQEKLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(17-18-6-4-7-19-17)13-5-8-21(12-13)14-9-15(22-2)11-16(10-14)23-3/h4,6-7,9-11,13H,5,8,12H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine?
N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine has a molecular weight of 314.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 96525946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).