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

C18H22N4O2 — CID 112856472

IUPACmethyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(N2CCC(C)CC2)ncn1
InChIInChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)17-11-16(19-12-20-17)21-15-6-4-3-5-14(15)18(23)24-2/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyGAGRTBGCPPGNRL-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.24
Rot. Bonds4

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

methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112856472) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112856472
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(N2CCC(C)CC2)ncn1
InChIInChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)17-11-16(19-12-20-17)21-15-6-4-3-5-14(15)18(23)24-2/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyGAGRTBGCPPGNRL-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109342450
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
methyl 2-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112942696
N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
2-iodo-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 90545945
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
4-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113192856
N-(2,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856426
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
N-(2-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342253
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-phenylbenzamide
CID 90545933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 112856472) is methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(N2CCC(C)CC2)ncn1.
What is the InChIKey of methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is GAGRTBGCPPGNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-7-9-22(10-8-13)17-11-16(19-12-20-17)21-15-6-4-3-5-14(15)18(23)24-2/h3-6,11-13H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112856472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).