ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate

C20H26N4O2 — CID 112926149

IUPACethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C20H26N4O2/c1-4-26-19(25)16-9-5-6-10-17(16)22-20-21-15(3)12-18(23-20)24-11-7-8-14(2)13-24/h5-6,9-10,12,14H,4,7-8,11,13H2,1-3H3,(H,21,22,23)
InChIKeyMTKDFVRODGYSSE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112926149) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112926149
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Nameethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCCC(C)C2)n1
InChIInChI=1S/C20H26N4O2/c1-4-26-19(25)16-9-5-6-10-17(16)22-20-21-15(3)12-18(23-20)24-11-7-8-14(2)13-24/h5-6,9-10,12,14H,4,7-8,11,13H2,1-3H3,(H,21,22,23)
InChIKeyMTKDFVRODGYSSE-UHFFFAOYSA-N
XLogP3.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926091
4-methyl-6-(3-methylpiperidin-1-yl)-N-phenylpyrimidin-2-amine
CID 112926053
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
N-(4-ethylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926067
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
N-[3-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112926107
N-(4-bromo-2-methylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926128
N-(5-chloro-2-methylphenyl)-4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112926082
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961
methyl 2-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112926149) is ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(N2CCCC(C)C2)n1.
What is the InChIKey of ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is MTKDFVRODGYSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-26-19(25)16-9-5-6-10-17(16)22-20-21-15(3)12-18(23-20)24-11-7-8-14(2)13-24/h5-6,9-10,12,14H,4,7-8,11,13H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112926149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).