ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate

C16H14BrN3O2S — CID 139508768

IUPACethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SC)nc(-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C16H14BrN3O2S/c1-3-22-15(21)11-9-20-14(18-11)12(17)13(19-16(20)23-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNTNLLRAQVYGQPJ-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.06
Rot. Bonds4

About ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate

ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate (PubChem CID 139508768) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
PubChem CID139508768
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Nameethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cn2c(SC)nc(-c3ccccc3)c(Br)c2n1
InChIInChI=1S/C16H14BrN3O2S/c1-3-22-15(21)11-9-20-14(18-11)12(17)13(19-16(20)23-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyNTNLLRAQVYGQPJ-UHFFFAOYSA-N
XLogP4.06
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 12511238
ethyl 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 153338422
ethyl 8-bromo-5-chloro-6-(3-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372681
ethyl 5-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 103200747
ethyl 8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 57360969
CID 70300240
CID 70300240
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 6,8-dimethyl-2-phenylimidazo[1,2-a]pyrazine-3-carboxylate
CID 137355753
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
CID 154709525
CID 154709525
ethyl 2-phenylimidazo[2,1-b][1,3]thiazole-6-carboxylate
CID 90023168
ethyl 5-bromoimidazo[1,2-a]quinoline-2-carboxylate
CID 12763980

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate (CID 139508768) is ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate is CCOC(=O)c1cn2c(SC)nc(-c3ccccc3)c(Br)c2n1.
What is the InChIKey of ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate?
The InChIKey is NTNLLRAQVYGQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-3-22-15(21)11-9-20-14(18-11)12(17)13(19-16(20)23-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate?
ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-5-methylsulfanyl-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 139508768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).