ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate

C10H12BrN3O2S — CID 78968423

IUPACethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
SMILESC=C(Br)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H12BrN3O2S/c1-3-16-9(15)7-4-13-10(14-8(7)12)17-5-6(2)11/h4H,2-3,5H2,1H3,(H2,12,13,14)
InChIKeyZUDGSBQROHOPHZ-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.24
Rot. Bonds5

About ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 78968423) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
PubChem CID78968423
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Nameethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
SMILESC=C(Br)CSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H12BrN3O2S/c1-3-16-9(15)7-4-13-10(14-8(7)12)17-5-6(2)11/h4H,2-3,5H2,1H3,(H2,12,13,14)
InChIKeyZUDGSBQROHOPHZ-UHFFFAOYSA-N
XLogP2.24
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 107043531
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate (CID 78968423) is ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate is C=C(Br)CSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is ZUDGSBQROHOPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-3-16-9(15)7-4-13-10(14-8(7)12)17-5-6(2)11/h4H,2-3,5H2,1H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 318.20 g/mol, XLogP of 2.24, 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-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 78968423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).