methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H26ClN3O5 — CID 51366255

IUPACmethyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1CCN(CC2=C(C(=O)OC)C(c3cccc(Cl)c3)NC(=O)N2)CC1
InChIInChI=1S/C21H26ClN3O5/c1-3-30-19(26)13-7-9-25(10-8-13)12-16-17(20(27)29-2)18(24-21(28)23-16)14-5-4-6-15(22)11-14/h4-6,11,13,18H,3,7-10,12H2,1-2H3,(H2,23,24,28)
InChIKeyVUXWSNYPOWTUBR-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.40
Rot. Bonds6

About methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366255) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID51366255
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Namemethyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1CCN(CC2=C(C(=O)OC)C(c3cccc(Cl)c3)NC(=O)N2)CC1
InChIInChI=1S/C21H26ClN3O5/c1-3-30-19(26)13-7-9-25(10-8-13)12-16-17(20(27)29-2)18(24-21(28)23-16)14-5-4-6-15(22)11-14/h4-6,11,13,18H,3,7-10,12H2,1-2H3,(H2,23,24,28)
InChIKeyVUXWSNYPOWTUBR-UHFFFAOYSA-N
XLogP2.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-(azepan-1-ylmethyl)-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366256
methyl 4-(3-chlorophenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366252
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184282
ethyl (4R)-4-(3-bromophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183959
ethyl (4R)-4-(3-chlorophenyl)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181479
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
methyl (4R)-6-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 100822861
ethyl (4R)-4-(3-chlorophenyl)-6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181506
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201990
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl 4-(3-chlorophenyl)-6-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920947

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366255) is methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1CCN(CC2=C(C(=O)OC)C(c3cccc(Cl)c3)NC(=O)N2)CC1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VUXWSNYPOWTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-3-30-19(26)13-7-9-25(10-8-13)12-16-17(20(27)29-2)18(24-21(28)23-16)14-5-4-6-15(22)11-14/h4-6,11,13,18H,3,7-10,12H2,1-2H3,(H2,23,24,28).
What are the key properties of methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).