5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine

C20H28N4O3 — CID 16677248

IUPAC5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN(Cc2ccc(OC)c(OC)c2)CC2CCCO2)cn1
InChIInChI=1S/C20H28N4O3/c1-21-20-22-10-16(11-23-20)13-24(14-17-5-4-8-27-17)12-15-6-7-18(25-2)19(9-15)26-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,21,22,23)
InChIKeyCYXJZQJVUXVYCI-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.72
Rot. Bonds9

About 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine

5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine (PubChem CID 16677248) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
PubChem CID16677248
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
SMILESCNc1ncc(CN(Cc2ccc(OC)c(OC)c2)CC2CCCO2)cn1
InChIInChI=1S/C20H28N4O3/c1-21-20-22-10-16(11-23-20)13-24(14-17-5-4-8-27-17)12-15-6-7-18(25-2)19(9-15)26-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,21,22,23)
InChIKeyCYXJZQJVUXVYCI-UHFFFAOYSA-N
XLogP2.72
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 92597912
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818563
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanamine
CID 92597906
N-(1H-benzimidazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51492860
5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962866
N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92595723
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine (CID 16677248) is 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine is CNc1ncc(CN(Cc2ccc(OC)c(OC)c2)CC2CCCO2)cn1.
What is the InChIKey of 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine?
The InChIKey is CYXJZQJVUXVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-21-20-22-10-16(11-23-20)13-24(14-17-5-4-8-27-17)12-15-6-7-18(25-2)19(9-15)26-3/h6-7,9-11,17H,4-5,8,12-14H2,1-3H3,(H,21,22,23).
What are the key properties of 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine?
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine has a molecular weight of 372.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 16677248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).