4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid

C29H36BrN3O3S — CID 70113130

IUPAC4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid
SMILESCSC1=NC(COCCN2CCCCC2)=C(C(=O)O)C(c2ccc(Br)cc2)N1CCCc1ccccc1
InChIInChI=1S/C29H36BrN3O3S/c1-37-29-31-25(21-36-20-19-32-16-6-3-7-17-32)26(28(34)35)27(23-12-14-24(30)15-13-23)33(29)18-8-11-22-9-4-2-5-10-22/h2,4-5,9-10,12-15,27H,3,6-8,11,16-21H2,1H3,(H,34,35)
InChIKeyJLLSOYSOWJIZQM-UHFFFAOYSA-N
MW586.60 g/mol
LogP6.00
Rot. Bonds11

About 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid

4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 70113130) has the molecular formula C29H36BrN3O3S and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid
PubChem CID70113130
Molecular FormulaC29H36BrN3O3S
Molecular Weight586.60 g/mol
Exact Mass585.17
IUPAC Name4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid
SMILESCSC1=NC(COCCN2CCCCC2)=C(C(=O)O)C(c2ccc(Br)cc2)N1CCCc1ccccc1
InChIInChI=1S/C29H36BrN3O3S/c1-37-29-31-25(21-36-20-19-32-16-6-3-7-17-32)26(28(34)35)27(23-12-14-24(30)15-13-23)33(29)18-8-11-22-9-4-2-5-10-22/h2,4-5,9-10,12-15,27H,3,6-8,11,16-21H2,1H3,(H,34,35)
InChIKeyJLLSOYSOWJIZQM-UHFFFAOYSA-N
XLogP6.00
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789228
3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 18789238
3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 139909444
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789237
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid (CID 70113130) is 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid is CSC1=NC(COCCN2CCCCC2)=C(C(=O)O)C(c2ccc(Br)cc2)N1CCCc1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid?
The InChIKey is JLLSOYSOWJIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O3S/c1-37-29-31-25(21-36-20-19-32-16-6-3-7-17-32)26(28(34)35)27(23-12-14-24(30)15-13-23)33(29)18-8-11-22-9-4-2-5-10-22/h2,4-5,9-10,12-15,27H,3,6-8,11,16-21H2,1H3,(H,34,35).
What are the key properties of 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid?
4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 586.60 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70113130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).