ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

C21H28N2O3S — CID 13458179

IUPACethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-7-25-19(24)17-12-22-20(27-13-14(2)3)23-18(17)26-16-10-8-15(9-11-16)21(4,5)6/h8-12,14H,7,13H2,1-6H3
InChIKeyFEPFOCXQYVRWBO-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.49
Rot. Bonds7

About ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 13458179) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
PubChem CID13458179
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nameethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-7-25-19(24)17-12-22-20(27-13-14(2)3)23-18(17)26-16-10-8-15(9-11-16)21(4,5)6/h8-12,14H,7,13H2,1-6H3
InChIKeyFEPFOCXQYVRWBO-UHFFFAOYSA-N
XLogP5.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate
CID 115330833
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 4-(4-methyl-2-oxochromen-7-yl)oxy-2-methylsulfanylpyrimidine-5-carboxylate
CID 990594
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1123906
ethyl 4-phenoxy-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 170718101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (CID 13458179) is ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(C)C)nc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is FEPFOCXQYVRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-7-25-19(24)17-12-22-20(27-13-14(2)3)23-18(17)26-16-10-8-15(9-11-16)21(4,5)6/h8-12,14H,7,13H2,1-6H3.
What are the key properties of ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylphenoxy)-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 13458179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).