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

C26H34N4O3 — CID 42670348

IUPACethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)nc2N2CCC(C)CC2)C1
InChIInChI=1S/C26H34N4O3/c1-4-33-26(32)21-6-5-13-30(17-21)25(31)22-16-27-23(20-9-7-18(2)8-10-20)28-24(22)29-14-11-19(3)12-15-29/h7-10,16,19,21H,4-6,11-15,17H2,1-3H3
InChIKeyWHCSXMAGPJSCLS-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.10
Rot. Bonds5

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

ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42670348) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
PubChem CID42670348
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nameethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)nc2N2CCC(C)CC2)C1
InChIInChI=1S/C26H34N4O3/c1-4-33-26(32)21-6-5-13-30(17-21)25(31)22-16-27-23(20-9-7-18(2)8-10-20)28-24(22)29-14-11-19(3)12-15-29/h7-10,16,19,21H,4-6,11-15,17H2,1-3H3
InChIKeyWHCSXMAGPJSCLS-UHFFFAOYSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-(4-methoxyphenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670416
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 (3S)-1-[2-(4-methoxyphenyl)-4-phenoxypyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138214
[2-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 42822398
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
N-(2-methoxyethyl)-2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 42670340
2-(4-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669970
ethyl (3S)-1-[2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
CID 95087238
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282
ethyl 1-[1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 46364284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate (CID 42670348) is ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnc(-c3ccc(C)cc3)nc2N2CCC(C)CC2)C1.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is WHCSXMAGPJSCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-4-33-26(32)21-6-5-13-30(17-21)25(31)22-16-27-23(20-9-7-18(2)8-10-20)28-24(22)29-14-11-19(3)12-15-29/h7-10,16,19,21H,4-6,11-15,17H2,1-3H3.
What are the key properties of ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42670348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).