ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

C15H17N3O2S — CID 757678

IUPACethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-3-20-14(19)12-8-17-15(18-13(12)16)21-9-11-6-4-5-10(2)7-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)
InChIKeyBLDAULFEUGVSEN-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.84
Rot. Bonds5

About ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 757678) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID757678
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nameethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-3-20-14(19)12-8-17-15(18-13(12)16)21-9-11-6-4-5-10(2)7-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)
InChIKeyBLDAULFEUGVSEN-UHFFFAOYSA-N
XLogP2.84
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-(4-tert-butyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 801317
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
4-Amino-2-(1-oxo-1,2,3,4-tetrahydro-naphthalen-2-ylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 655515
7-Ethylsulfanyl-2-(2-fluorophenyl)pyrimido[4,5-d][1,3]oxazin-4-one
CID 9882885
Ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 629574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate (CID 757678) is ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2cccc(C)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is BLDAULFEUGVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-20-14(19)12-8-17-15(18-13(12)16)21-9-11-6-4-5-10(2)7-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.84, 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-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 757678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).