ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate

C9H12BrN3O2S — CID 122442157

IUPACethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CBr)nc(N)nc1SC
InChIInChI=1S/C9H12BrN3O2S/c1-3-15-8(14)6-5(4-10)12-9(11)13-7(6)16-2/h3-4H2,1-2H3,(H2,11,12,13)
InChIKeyCXONPYJIJLJKTP-UHFFFAOYSA-N
MW306.19 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate

ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 122442157) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID122442157
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Nameethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CBr)nc(N)nc1SC
InChIInChI=1S/C9H12BrN3O2S/c1-3-15-8(14)6-5(4-10)12-9(11)13-7(6)16-2/h3-4H2,1-2H3,(H2,11,12,13)
InChIKeyCXONPYJIJLJKTP-UHFFFAOYSA-N
XLogP1.85
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
CID 10403419
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
ethyl 5-amino-7-methylsulfanyl-3-propan-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10402249
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10019461
ethyl 5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 101384710
ethyl 2-amino-4-[(4-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851405
ethyl 5-hydrazinyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 91666122
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 6-chloro-2-methylsulfanyl-4-phenoxyquinoline-3-carboxylate
CID 2822561
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 71608134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate (CID 122442157) is ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(CBr)nc(N)nc1SC.
What is the InChIKey of ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is CXONPYJIJLJKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-3-15-8(14)6-5(4-10)12-9(11)13-7(6)16-2/h3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate?
ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 306.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 122442157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).