methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate

C30H37F2N3O2 — CID 10815549

IUPACmethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C30H37F2N3O2/c1-21-28(30(36)37-3)29(25-12-13-26(31)27(32)20-25)35(22(2)33-21)17-9-5-8-16-34-18-14-24(15-19-34)23-10-6-4-7-11-23/h4,6-7,10-13,20,24,29H,5,8-9,14-19H2,1-3H3
InChIKeyYXSIJTCCPXNLJX-UHFFFAOYSA-N
MW509.64 g/mol
LogP6.24
Rot. Bonds9

About methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate (PubChem CID 10815549) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate
PubChem CID10815549
Molecular FormulaC30H37F2N3O2
Molecular Weight509.64 g/mol
Exact Mass509.29
IUPAC Namemethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C30H37F2N3O2/c1-21-28(30(36)37-3)29(25-12-13-26(31)27(32)20-25)35(22(2)33-21)17-9-5-8-16-34-18-14-24(15-19-34)23-10-6-4-7-11-23/h4,6-7,10-13,20,24,29H,5,8-9,14-19H2,1-3H3
InChIKeyYXSIJTCCPXNLJX-UHFFFAOYSA-N
XLogP6.24
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-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

6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 9959671
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-2-methoxymethyl-4-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626772
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-[5-(4-o-tolyl-4-p-tolyl-piperidin-1-yl)-pentyl]-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10031709
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10506484
6-(2,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10507220
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-4-methoxymethyl-2-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554957
6-(3,4-Difluoro-phenyl)-1-{5-[4-(2-methoxy-phenyl)-piperidin-1-yl]-pentyl}-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10721171
6-(3,4-Difluoro-phenyl)-1-[5-(4,4-diphenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10841070
6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-4-methyl-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627094
6-(3,4-Difluoro-phenyl)-1-[3-(4-methoxycarbonyl-4-phenyl-piperidin-1-ylmethyl)-benzyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10841296
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-{5-[4-(2-trifluoromethyl-phenyl)-piperidin-1-yl]-pentyl}-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10507411
1-{5-[5-Carbamoyl-6-(2,4-difluoro-phenyl)-2,4-dimethyl-6H-pyrimidin-1-yl]-pentyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 10554745

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate (CID 10815549) is methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is YXSIJTCCPXNLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-21-28(30(36)37-3)29(25-12-13-26(31)27(32)20-25)35(22(2)33-21)17-9-5-8-16-34-18-14-24(15-19-34)23-10-6-4-7-11-23/h4,6-7,10-13,20,24,29H,5,8-9,14-19H2,1-3H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 509.64 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-3-[5-(4-phenylpiperidin-1-yl)pentyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10815549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).