3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C24H27Cl2N3O3S — CID 18789281

IUPAC3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCCc2ccccc2)=C(COCCN)N1
InChIInChI=1S/C24H27Cl2N3O3S/c1-33-24-28-20(15-31-13-11-27)21(22(29-24)17-9-10-18(25)19(26)14-17)23(30)32-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,22H,5,8,11-13,15,27H2,1H3,(H,28,29)
InChIKeyWCZPWDWIBMEQLA-UHFFFAOYSA-N
MW508.47 g/mol
LogP4.76
Rot. Bonds10

About 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789281) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18789281
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Name3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCCc2ccccc2)=C(COCCN)N1
InChIInChI=1S/C24H27Cl2N3O3S/c1-33-24-28-20(15-31-13-11-27)21(22(29-24)17-9-10-18(25)19(26)14-17)23(30)32-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,22H,5,8,11-13,15,27H2,1H3,(H,28,29)
InChIKeyWCZPWDWIBMEQLA-UHFFFAOYSA-N
XLogP4.76
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 18789281) is 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CSC1=NC(c2ccc(Cl)c(Cl)c2)C(C(=O)OCCCc2ccccc2)=C(COCCN)N1.
What is the InChIKey of 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is WCZPWDWIBMEQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-33-24-28-20(15-31-13-11-27)21(22(29-24)17-9-10-18(25)19(26)14-17)23(30)32-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,22H,5,8,11-13,15,27H2,1H3,(H,28,29).
What are the key properties of 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 508.47 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).