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

C23H28N2O2S — CID 25187071

IUPACethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C23H28N2O2S/c1-4-6-9-15-28-23-24-16(3)20(22(26)27-5-2)21(25-23)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,21H,4-6,9,15H2,1-3H3,(H,24,25)
InChIKeyNFNSRIZYEVTBJR-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.60
Rot. Bonds7

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

ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187071) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187071
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Nameethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C23H28N2O2S/c1-4-6-9-15-28-23-24-16(3)20(22(26)27-5-2)21(25-23)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,21H,4-6,9,15H2,1-3H3,(H,24,25)
InChIKeyNFNSRIZYEVTBJR-UHFFFAOYSA-N
XLogP5.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 25187071) is ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NFNSRIZYEVTBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-4-6-9-15-28-23-24-16(3)20(22(26)27-5-2)21(25-23)19-14-10-12-17-11-7-8-13-18(17)19/h7-8,10-14,21H,4-6,9,15H2,1-3H3,(H,24,25).
What are the key properties of ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 396.56 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).