6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

C22H33N5O2 — CID 95894366

IUPAC6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(c3cc(N(C)C)ncn3)C2)cc1OC
InChIInChI=1S/C22H33N5O2/c1-25(2)21-14-22(24-16-23-21)27-11-6-7-18(15-27)26(3)12-10-17-8-9-19(28-4)20(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1
InChIKeyMDSXIYURTVLUIT-GOSISDBHSA-N
MW399.54 g/mol
LogP2.70
Rot. Bonds8

About 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine

6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 95894366) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
PubChem CID95894366
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(c3cc(N(C)C)ncn3)C2)cc1OC
InChIInChI=1S/C22H33N5O2/c1-25(2)21-14-22(24-16-23-21)27-11-6-7-18(15-27)26(3)12-10-17-8-9-19(28-4)20(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1
InChIKeyMDSXIYURTVLUIT-GOSISDBHSA-N
XLogP2.70
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 56908817
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
CID 51634488
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-amine
CID 42381221
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 45249482
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
6-(3-aminopiperidin-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 53185813
3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine (CID 95894366) is 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine is COc1ccc(CCN(C)[C@@H]2CCCN(c3cc(N(C)C)ncn3)C2)cc1OC.
What is the InChIKey of 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is MDSXIYURTVLUIT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-25(2)21-14-22(24-16-23-21)27-11-6-7-18(15-27)26(3)12-10-17-8-9-19(28-4)20(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine?
6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine has a molecular weight of 399.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 95894366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).