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

C21H28N4O4 — CID 34936054

IUPACethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@@H]1C
InChIInChI=1S/C21H28N4O4/c1-3-29-20(27)18-14(2)22-21(28)24-17(18)13-25-11-7-8-15(12-25)19(26)23-16-9-5-4-6-10-16/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,23,26)(H2,22,24,28)/t14-,15-/m1/s1
InChIKeyYJDUPDVMYPCTMA-HUUCEWRRSA-N
MW400.48 g/mol
LogP1.86
Rot. Bonds6

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

ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 34936054) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID34936054
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nameethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@@H]1C
InChIInChI=1S/C21H28N4O4/c1-3-29-20(27)18-14(2)22-21(28)24-17(18)13-25-11-7-8-15(12-25)19(26)23-16-9-5-4-6-10-16/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,23,26)(H2,22,24,28)/t14-,15-/m1/s1
InChIKeyYJDUPDVMYPCTMA-HUUCEWRRSA-N
XLogP1.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-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 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640
ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9134546
ethyl (4R)-6-[(4-benzylpiperazin-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 30726130
methyl 6-[(3-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366428
methyl (4S)-6-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184118
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
ethyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755203
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301
ethyl (4R)-4-(3-bromophenyl)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98755201
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490741
ethyl 3-[[1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 46774412

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 34936054) is ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YJDUPDVMYPCTMA-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-29-20(27)18-14(2)22-21(28)24-17(18)13-25-11-7-8-15(12-25)19(26)23-16-9-5-4-6-10-16/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3,(H,23,26)(H2,22,24,28)/t14-,15-/m1/s1.
What are the key properties of ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-methyl-2-oxo-6-[[(3R)-3-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 34936054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).