ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

C25H24N2O2S — CID 25187361

IUPACethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccccc2)=NC1c1cccc2ccccc12
InChIInChI=1S/C25H24N2O2S/c1-3-29-24(28)22-17(2)26-25(30-16-18-10-5-4-6-11-18)27-23(22)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,23H,3,16H2,1-2H3,(H,26,27)
InChIKeyANJDHEWHFOTJGJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.61
Rot. Bonds5

About ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187361) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187361
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2ccccc2)=NC1c1cccc2ccccc12
InChIInChI=1S/C25H24N2O2S/c1-3-29-24(28)22-17(2)26-25(30-16-18-10-5-4-6-11-18)27-23(22)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,23H,3,16H2,1-2H3,(H,26,27)
InChIKeyANJDHEWHFOTJGJ-UHFFFAOYSA-N
XLogP5.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (CID 25187361) is ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2ccccc2)=NC1c1cccc2ccccc12.
What is the InChIKey of ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ANJDHEWHFOTJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-29-24(28)22-17(2)26-25(30-16-18-10-5-4-6-11-18)27-23(22)21-15-9-13-19-12-7-8-14-20(19)21/h4-15,23H,3,16H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).