ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate

C21H28N4O2 — CID 108775541

IUPACethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1Nc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-27-21(26)19-13-22-16(3)23-20(19)24-18-7-5-17(6-8-18)14-25-11-9-15(2)10-12-25/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,22,23,24)
InChIKeyGIONYRJACGZPDO-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate

ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate (PubChem CID 108775541) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
PubChem CID108775541
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C)nc1Nc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-4-27-21(26)19-13-22-16(3)23-20(19)24-18-7-5-17(6-8-18)14-25-11-9-15(2)10-12-25/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,22,23,24)
InChIKeyGIONYRJACGZPDO-UHFFFAOYSA-N
XLogP3.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947892
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
ethyl 4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 108775876
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
O-ethyl 4-(4-chloroanilino)-2-methylpyrimidine-5-carbothioate
CID 57361134
ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate
CID 108776111
2-(methylamino)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 120703837
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[(4-ethoxyphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283400
ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate
CID 170503222
5-amino-2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 120641536
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate (CID 108775541) is ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C)nc1Nc1ccc(CN2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate?
The InChIKey is GIONYRJACGZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-27-21(26)19-13-22-16(3)23-20(19)24-18-7-5-17(6-8-18)14-25-11-9-15(2)10-12-25/h5-8,13,15H,4,9-12,14H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate?
ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108775541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).