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

C22H26N2O2S — CID 25187362

IUPACethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C22H26N2O2S/c1-4-6-14-27-22-23-15(3)19(21(25)26-5-2)20(24-22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24)
InChIKeyDCMUJDSCFLKKTB-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.21
Rot. Bonds6

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

ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25187362) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25187362
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Nameethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C22H26N2O2S/c1-4-6-14-27-22-23-15(3)19(21(25)26-5-2)20(24-22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24)
InChIKeyDCMUJDSCFLKKTB-UHFFFAOYSA-N
XLogP5.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.21
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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Related Compounds

2-((5-(Ethoxycarbonyl)-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 657851
6-Methyl-4-methylsulfanyl-9-oxa-15-thia-3,5-diazatricyclo[14.4.0.02,7]icosa-1(20),3,6,16,18-pentaen-8-one
CID 10044215
Ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 5183677
Ethyl 6-methyl-2-methylsulfanyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14097255
Ethyl 6-methyl-2-methylselanyl-4-naphthalen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 145949188
4-Methyl-2-methylsulfanyl-6-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
CID 9549358
Ethyl 6-methyl-4-naphthalen-1-yl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187072
Ethyl 2-benzylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
CID 25187361
Ethyl 4-(4-fluorophenyl)-6-methyl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187364
Ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 44565446
F0095-1339
CID 353682
Ethyl 6-methyl-4-naphthalen-1-yl-2-pentylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 25187071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (CID 25187362) is ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is CCCCSC1=NC(c2cccc3ccccc23)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is DCMUJDSCFLKKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-4-6-14-27-22-23-15(3)19(21(25)26-5-2)20(24-22)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,20H,4-6,14H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 382.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butylsulfanyl-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25187362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).