ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C24H32N4O2 — CID 143330581

IUPACethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C)C(C)/C=C/c3ccccc3)CC2)nc1
InChIInChI=1S/C24H32N4O2/c1-4-30-23(29)22-16-25-24(26-17-22)28-14-12-21(13-15-28)18-27(3)19(2)10-11-20-8-6-5-7-9-20/h5-11,16-17,19,21H,4,12-15,18H2,1-3H3/b11-10+
InChIKeyRVMWJLBLIACNRX-ZHACJKMWSA-N
MW408.55 g/mol
LogP3.90
Rot. Bonds8

About ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 143330581) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID143330581
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Nameethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C)C(C)/C=C/c3ccccc3)CC2)nc1
InChIInChI=1S/C24H32N4O2/c1-4-30-23(29)22-16-25-24(26-17-22)28-14-12-21(13-15-28)18-27(3)19(2)10-11-20-8-6-5-7-9-20/h5-11,16-17,19,21H,4,12-15,18H2,1-3H3/b11-10+
InChIKeyRVMWJLBLIACNRX-ZHACJKMWSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450434
ethyl 2-[4-[(E)-1-morpholin-4-yl-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 58450444
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
1-(5-ethoxycarbonylpyrimidin-2-yl)azetidine-3-carboxylic acid
CID 176954225
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 59556295
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
ethyl 2-[4-[[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl-methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 86682106
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 146294726
N-ethyl-2-[4-[(E)-1-methoxy-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 143172396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 143330581) is ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CN(C)C(C)/C=C/c3ccccc3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is RVMWJLBLIACNRX-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-30-23(29)22-16-25-24(26-17-22)28-14-12-21(13-15-28)18-27(3)19(2)10-11-20-8-6-5-7-9-20/h5-11,16-17,19,21H,4,12-15,18H2,1-3H3/b11-10+.
What are the key properties of ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 408.55 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 143330581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).