ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate

C12H19N3O2S — CID 78910001

IUPACethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(C)C)nc1N
InChIInChI=1S/C12H19N3O2S/c1-4-17-11(16)9-7-14-12(15-10(9)13)18-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyRCFYDFIKUVRWMX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.37
Rot. Bonds6

About ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 78910001) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
PubChem CID78910001
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(C)C)nc1N
InChIInChI=1S/C12H19N3O2S/c1-4-17-11(16)9-7-14-12(15-10(9)13)18-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H2,13,14,15)
InChIKeyRCFYDFIKUVRWMX-UHFFFAOYSA-N
XLogP2.37
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.37
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-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate (CID 78910001) is ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCC(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is RCFYDFIKUVRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-17-11(16)9-7-14-12(15-10(9)13)18-6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.37, 6 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-methylbutylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 78910001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).