ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

C11H17N3O2S — CID 864840

IUPACethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1N
InChIInChI=1S/C11H17N3O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14)
InChIKeyOGPBBORBKNIOQW-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.98
Rot. Bonds5

About ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 864840) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
PubChem CID864840
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(C)C)nc1N
InChIInChI=1S/C11H17N3O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14)
InChIKeyOGPBBORBKNIOQW-UHFFFAOYSA-N
XLogP1.98
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate (CID 864840) is ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is OGPBBORBKNIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-16-10(15)8-5-13-11(14-9(8)12)17-6-7(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.98, 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-(2-methylpropylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 864840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).