ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

C20H24N4O3 — CID 118016639

IUPACethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(C)=O)CC2)nc1
InChIInChI=1S/C20H24N4O3/c1-3-27-18(26)16-13-21-19(22-14-16)23-20(17-7-5-4-6-8-17)9-11-24(12-10-20)15(2)25/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22,23)
InChIKeyREACUBYVJXWJGE-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate

ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (PubChem CID 118016639) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
PubChem CID118016639
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(C)=O)CC2)nc1
InChIInChI=1S/C20H24N4O3/c1-3-27-18(26)16-13-21-19(22-14-16)23-20(17-7-5-4-6-8-17)9-11-24(12-10-20)15(2)25/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22,23)
InChIKeyREACUBYVJXWJGE-UHFFFAOYSA-N
XLogP2.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
CID 147620478
benzyl 4-[[5-(hydroxycarbamoyl)pyrimidin-2-yl]amino]-4-phenylpiperidine-1-carboxylate
CID 118005857
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
N-hydroxy-2-[[1-(hydroxymethyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 155469324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate (CID 118016639) is ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(C)=O)CC2)nc1.
What is the InChIKey of ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is REACUBYVJXWJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-27-18(26)16-13-21-19(22-14-16)23-20(17-7-5-4-6-8-17)9-11-24(12-10-20)15(2)25/h4-8,13-14H,3,9-12H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).