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

C30H39N3O4S — CID 18789228

IUPAC3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOc1ccc(C2N=C(SC)NC(COCCN3CCCCC3)=C2C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C30H39N3O4S/c1-35-25-15-13-24(14-16-25)28-27(29(34)37-20-9-12-23-10-5-3-6-11-23)26(31-30(32-28)38-2)22-36-21-19-33-17-7-4-8-18-33/h3,5-6,10-11,13-16,28H,4,7-9,12,17-22H2,1-2H3,(H,31,32)
InChIKeyXETMMHAFPXFYAL-UHFFFAOYSA-N
MW537.73 g/mol
LogP4.99
Rot. Bonds12

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

3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789228) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18789228
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC Name3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOc1ccc(C2N=C(SC)NC(COCCN3CCCCC3)=C2C(=O)OCCCc2ccccc2)cc1
InChIInChI=1S/C30H39N3O4S/c1-35-25-15-13-24(14-16-25)28-27(29(34)37-20-9-12-23-10-5-3-6-11-23)26(31-30(32-28)38-2)22-36-21-19-33-17-7-4-8-18-33/h3,5-6,10-11,13-16,28H,4,7-9,12,17-22H2,1-2H3,(H,31,32)
InChIKeyXETMMHAFPXFYAL-UHFFFAOYSA-N
XLogP4.99
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

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
2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789237
3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22005510
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-(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
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 18789228) is 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is COc1ccc(C2N=C(SC)NC(COCCN3CCCCC3)=C2C(=O)OCCCc2ccccc2)cc1.
What is the InChIKey of 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XETMMHAFPXFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-35-25-15-13-24(14-16-25)28-27(29(34)37-20-9-12-23-10-5-3-6-11-23)26(31-30(32-28)38-2)22-36-21-19-33-17-7-4-8-18-33/h3,5-6,10-11,13-16,28H,4,7-9,12,17-22H2,1-2H3,(H,31,32).
What are the key properties of 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate?
3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 537.73 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).