ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate

C12H15N5O2S — CID 47502464

IUPACethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCn2cccn2)nc1N
InChIInChI=1S/C12H15N5O2S/c1-2-19-11(18)9-8-14-12(16-10(9)13)20-7-6-17-5-3-4-15-17/h3-5,8H,2,6-7H2,1H3,(H2,13,14,16)
InChIKeyXQURSYPTHFGZMT-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.22
Rot. Bonds6

About ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 47502464) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID47502464
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Nameethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCn2cccn2)nc1N
InChIInChI=1S/C12H15N5O2S/c1-2-19-11(18)9-8-14-12(16-10(9)13)20-7-6-17-5-3-4-15-17/h3-5,8H,2,6-7H2,1H3,(H2,13,14,16)
InChIKeyXQURSYPTHFGZMT-UHFFFAOYSA-N
XLogP1.22
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate (CID 47502464) is ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCn2cccn2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is XQURSYPTHFGZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-2-19-11(18)9-8-14-12(16-10(9)13)20-7-6-17-5-3-4-15-17/h3-5,8H,2,6-7H2,1H3,(H2,13,14,16).
What are the key properties of ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 47502464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).