ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

C18H23N3O2S — CID 801317

IUPACethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C18H23N3O2S/c1-5-23-16(22)14-10-20-17(21-15(14)19)24-11-12-6-8-13(9-7-12)18(2,3)4/h6-10H,5,11H2,1-4H3,(H2,19,20,21)
InChIKeyJXYJAMSDODKMJH-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.83
Rot. Bonds5

About ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 801317) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID801317
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N
InChIInChI=1S/C18H23N3O2S/c1-5-23-16(22)14-10-20-17(21-15(14)19)24-11-12-6-8-13(9-7-12)18(2,3)4/h6-10H,5,11H2,1-4H3,(H2,19,20,21)
InChIKeyJXYJAMSDODKMJH-UHFFFAOYSA-N
XLogP3.83
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
Ethyl 2-(methylsulfanyl)-4-(phenylsulfanyl)-5-pyrimidinecarboxylate
CID 295703
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
4-Amino-2-(1-oxo-1,2,3,4-tetrahydro-naphthalen-2-ylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 655515
Ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 629574
ethyl 2-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-enylthio]-4-aminopyrimidine-5-car boxylate
CID 5716603
4-Amino-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 862940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (CID 801317) is ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccc(C(C)(C)C)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is JXYJAMSDODKMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-5-23-16(22)14-10-20-17(21-15(14)19)24-11-12-6-8-13(9-7-12)18(2,3)4/h6-10H,5,11H2,1-4H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 801317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).