3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

C29H41N3O3S — CID 139909444

IUPAC3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(C2=CCCCC2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C29H41N3O3S/c1-36-29-30-25(22-34-21-19-32-17-9-4-10-18-32)26(27(31-29)24-15-7-3-8-16-24)28(33)35-20-11-14-23-12-5-2-6-13-23/h2,5-6,12-13,15,27H,3-4,7-11,14,16-22H2,1H3,(H,30,31)
InChIKeyWWPCHBSADLIHRG-UHFFFAOYSA-N
MW511.73 g/mol
LogP5.11
Rot. Bonds11

About 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate

3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139909444) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139909444
Molecular FormulaC29H41N3O3S
Molecular Weight511.73 g/mol
Exact Mass511.29
IUPAC Name3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(C2=CCCCC2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C29H41N3O3S/c1-36-29-30-25(22-34-21-19-32-17-9-4-10-18-32)26(27(31-29)24-15-7-3-8-16-24)28(33)35-20-11-14-23-12-5-2-6-13-23/h2,5-6,12-13,15,27H,3-4,7-11,14,16-22H2,1H3,(H,30,31)
InChIKeyWWPCHBSADLIHRG-UHFFFAOYSA-N
XLogP5.11
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789237
3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789281
2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789274
3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22005510
3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789240
4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid
CID 70113130
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
1-[[4-(3-phenylpropoxymethyl)phenyl]methyl]piperidine
CID 54429308

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 139909444) is 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is CSC1=NC(C2=CCCCC2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1.
What is the InChIKey of 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WWPCHBSADLIHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-36-29-30-25(22-34-21-19-32-17-9-4-10-18-32)26(27(31-29)24-15-7-3-8-16-24)28(33)35-20-11-14-23-12-5-2-6-13-23/h2,5-6,12-13,15,27H,3-4,7-11,14,16-22H2,1H3,(H,30,31).
What are the key properties of 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 511.73 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139909444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).