N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C21H29N3O3 — CID 51497332

IUPACN-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCc1ncc(CN(Cc2cc(OC)ccc2OC)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C21H29N3O3/c1-4-21-22-11-16(12-23-21)13-24(15-19-6-5-9-27-19)14-17-10-18(25-2)7-8-20(17)26-3/h7-8,10-12,19H,4-6,9,13-15H2,1-3H3/t19-/m0/s1
InChIKeyCWLBYYUSUUVLMP-IBGZPJMESA-N
MW371.48 g/mol
LogP3.24
Rot. Bonds9

About N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51497332) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51497332
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCCc1ncc(CN(Cc2cc(OC)ccc2OC)C[C@@H]2CCCO2)cn1
InChIInChI=1S/C21H29N3O3/c1-4-21-22-11-16(12-23-21)13-24(15-19-6-5-9-27-19)14-17-10-18(25-2)7-8-20(17)26-3/h7-8,10-12,19H,4-6,9,13-15H2,1-3H3/t19-/m0/s1
InChIKeyCWLBYYUSUUVLMP-IBGZPJMESA-N
XLogP3.24
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
5-[[(2,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962834
N-[(2,5-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818695
N-[(2-ethylpyrimidin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962857
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
5-[[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-N-methylpyrimidin-2-amine
CID 16677248
2-methoxy-5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818704
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672130
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818718

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51497332) is N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is CCc1ncc(CN(Cc2cc(OC)ccc2OC)C[C@@H]2CCCO2)cn1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is CWLBYYUSUUVLMP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-21-22-11-16(12-23-21)13-24(15-19-6-5-9-27-19)14-17-10-18(25-2)7-8-20(17)26-3/h7-8,10-12,19H,4-6,9,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 371.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51497332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).