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

C21H31N5O2 — CID 56901566

IUPAC4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(CCN(C)C2CCCN(c3cc(C)nc(N)n3)C2)cc1OC
InChIInChI=1S/C21H31N5O2/c1-15-12-20(24-21(22)23-15)26-10-5-6-17(14-26)25(2)11-9-16-7-8-18(27-3)19(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,22,23,24)
InChIKeyXZHRTXPNCSJEDG-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.53
Rot. Bonds7

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

4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 56901566) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine
PubChem CID56901566
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(CCN(C)C2CCCN(c3cc(C)nc(N)n3)C2)cc1OC
InChIInChI=1S/C21H31N5O2/c1-15-12-20(24-21(22)23-15)26-10-5-6-17(14-26)25(2)11-9-16-7-8-18(27-3)19(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,22,23,24)
InChIKeyXZHRTXPNCSJEDG-UHFFFAOYSA-N
XLogP2.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine (CID 56901566) is 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine is COc1ccc(CCN(C)C2CCCN(c3cc(C)nc(N)n3)C2)cc1OC.
What is the InChIKey of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is XZHRTXPNCSJEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15-12-20(24-21(22)23-15)26-10-5-6-17(14-26)25(2)11-9-16-7-8-18(27-3)19(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine?
4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 385.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 56901566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).