methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate

C31H37ClN4O6 — CID 11801686

IUPACmethyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(OC)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN4O6/c1-21-25(27(37)40-2)26(22-11-13-24(32)14-12-22)36(30(34-21)42-4)29(39)33-17-8-18-35-19-15-31(16-20-35,28(38)41-3)23-9-6-5-7-10-23/h5-7,9-14,26H,8,15-20H2,1-4H3,(H,33,39)
InChIKeyHVXPKXXPDGPJEQ-UHFFFAOYSA-N
MW597.11 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate

methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate (PubChem CID 11801686) has the molecular formula C31H37ClN4O6 and a molecular weight of 597.11 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
PubChem CID11801686
Molecular FormulaC31H37ClN4O6
Molecular Weight597.11 g/mol
Exact Mass596.24
IUPAC Namemethyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(OC)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN4O6/c1-21-25(27(37)40-2)26(22-11-13-24(32)14-12-22)36(30(34-21)42-4)29(39)33-17-8-18-35-19-15-31(16-20-35,28(38)41-3)23-9-6-5-7-10-23/h5-7,9-14,26H,8,15-20H2,1-4H3,(H,33,39)
InChIKeyHVXPKXXPDGPJEQ-UHFFFAOYSA-N
XLogP4.45
TPSA109.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.11
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-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

methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
methyl 4-(2,1,3-benzoxadiazol-5-yl)-2-methoxy-6-methyl-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-4H-pyrimidine-5-carboxylate
CID 15512871
methyl 3-[hydroxy-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]carbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 87957638
methyl 3-[3-[4-(4-methoxyphenyl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-methyl-4-(4-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 12988925
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 54181835
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70119586
methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
CID 54169201
methyl 6-methyl-4-(4-nitrophenyl)-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 15435251
methyl 4-(3,4-difluorophenyl)-3-[3-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20662648
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 10651178

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate (CID 11801686) is methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(OC)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate?
The InChIKey is HVXPKXXPDGPJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O6/c1-21-25(27(37)40-2)26(22-11-13-24(32)14-12-22)36(30(34-21)42-4)29(39)33-17-8-18-35-19-15-31(16-20-35,28(38)41-3)23-9-6-5-7-10-23/h5-7,9-14,26H,8,15-20H2,1-4H3,(H,33,39).
What are the key properties of methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate has a molecular weight of 597.11 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11801686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).