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

C32H46N2O2S — CID 25187072

IUPACethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C32H46N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-37-32-33-25(3)29(31(35)36-5-2)30(34-32)28-23-19-21-26-20-16-17-22-27(26)28/h16-17,19-23,30H,4-15,18,24H2,1-3H3,(H,33,34)
InChIKeyNKCBQQBAQNWOTF-UHFFFAOYSA-N
MW522.80 g/mol
LogP9.11
Rot. Bonds16

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

ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187072) has the molecular formula C32H46N2O2S and a molecular weight of 522.80 g/mol. Its IUPAC name is ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187072
Molecular FormulaC32H46N2O2S
Molecular Weight522.80 g/mol
Exact Mass522.33
IUPAC Nameethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C32H46N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-37-32-33-25(3)29(31(35)36-5-2)30(34-32)28-23-19-21-26-20-16-17-22-27(26)28/h16-17,19-23,30H,4-15,18,24H2,1-3H3,(H,33,34)
InChIKeyNKCBQQBAQNWOTF-UHFFFAOYSA-N
XLogP9.11
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 59.11
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-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 25187072) is ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCCCCCCCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NKCBQQBAQNWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-18-24-37-32-33-25(3)29(31(35)36-5-2)30(34-32)28-23-19-21-26-20-16-17-22-27(26)28/h16-17,19-23,30H,4-15,18,24H2,1-3H3,(H,33,34).
What are the key properties of ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 522.80 g/mol, XLogP of 9.11, 16 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-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).