ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H30N4O4 — CID 9134546

IUPACethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H30N4O4/c1-3-17-19(21(28)30-4-2)18(25-22(29)24-17)14-26-12-10-15(11-13-26)20(27)23-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t17-/m0/s1
InChIKeyOETQHTQMGMTGEY-KRWDZBQOSA-N
MW414.51 g/mol
LogP2.25
Rot. Bonds7

About ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9134546) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9134546
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nameethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H30N4O4/c1-3-17-19(21(28)30-4-2)18(25-22(29)24-17)14-26-12-10-15(11-13-26)20(27)23-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t17-/m0/s1
InChIKeyOETQHTQMGMTGEY-KRWDZBQOSA-N
XLogP2.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 34936054
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42918097
ethyl 4-ethyl-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082806
ethyl (4S)-6-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 129419939
ethyl (4R)-6-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8993275
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810
ethyl 2-oxo-4-phenyl-6-[[4-(3-propan-2-yloxypropylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55739469
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9134546) is ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC(C(=O)Nc3ccccc3)CC2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OETQHTQMGMTGEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-17-19(21(28)30-4-2)18(25-22(29)24-17)14-26-12-10-15(11-13-26)20(27)23-16-8-6-5-7-9-16/h5-9,15,17H,3-4,10-14H2,1-2H3,(H,23,27)(H2,24,25,29)/t17-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9134546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).