methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

C28H32F2N4O4 — CID 10720893

IUPACmethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H32F2N4O4/c1-18-24(26(35)38-2)25(21-9-10-22(29)23(30)17-21)34(28(37)32-18)27(36)31-13-6-14-33-15-11-20(12-16-33)19-7-4-3-5-8-19/h3-5,7-10,17,20,25H,6,11-16H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyVNYMBUMHKREEFE-UHFFFAOYSA-N
MW526.58 g/mol
LogP4.46
Rot. Bonds7

About methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 10720893) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID10720893
Molecular FormulaC28H32F2N4O4
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Namemethyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C28H32F2N4O4/c1-18-24(26(35)38-2)25(21-9-10-22(29)23(30)17-21)34(28(37)32-18)27(36)31-13-6-14-33-15-11-20(12-16-33)19-7-4-3-5-8-19/h3-5,7-10,17,20,25H,6,11-16H2,1-2H3,(H,31,36)(H,32,37)
InChIKeyVNYMBUMHKREEFE-UHFFFAOYSA-N
XLogP4.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate (CID 10720893) is methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VNYMBUMHKREEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-18-24(26(35)38-2)25(21-9-10-22(29)23(30)17-21)34(28(37)32-18)27(36)31-13-6-14-33-15-11-20(12-16-33)19-7-4-3-5-8-19/h3-5,7-10,17,20,25H,6,11-16H2,1-2H3,(H,31,36)(H,32,37).
What are the key properties of methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 526.58 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-6-methyl-2-oxo-3-[3-(4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 10720893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).