ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate

C26H34N4O4 — CID 42670416

IUPACethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCCC2C)C1
InChIInChI=1S/C26H34N4O4/c1-4-34-26(32)20-9-7-14-29(17-20)25(31)22-16-27-23(19-10-12-21(33-3)13-11-19)28-24(22)30-15-6-5-8-18(30)2/h10-13,16,18,20H,4-9,14-15,17H2,1-3H3
InChIKeyJRBRQIAWWLQMSW-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.95
Rot. Bonds6

About ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42670416) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID42670416
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCCC2C)C1
InChIInChI=1S/C26H34N4O4/c1-4-34-26(32)20-9-7-14-29(17-20)25(31)22-16-27-23(19-10-12-21(33-3)13-11-19)28-24(22)30-15-6-5-8-18(30)2/h10-13,16,18,20H,4-9,14-15,17H2,1-3H3
InChIKeyJRBRQIAWWLQMSW-UHFFFAOYSA-N
XLogP3.95
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670348
ethyl (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl 1-[4-(dimethylamino)-2-(4-fluorophenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42673891
ethyl 1-[1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 46364284
1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 97478193
ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
CID 93232627
4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290564
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 42670416) is ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCCC2C)C1.
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is JRBRQIAWWLQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-4-34-26(32)20-9-7-14-29(17-20)25(31)22-16-27-23(19-10-12-21(33-3)13-11-19)28-24(22)30-15-6-5-8-18(30)2/h10-13,16,18,20H,4-9,14-15,17H2,1-3H3.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42670416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).