ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate

C20H17BrN2O2S — CID 102429128

IUPACethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Sc2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O2S/c1-3-25-19(24)17-13(2)22-20(26-16-10-5-4-6-11-16)23-18(17)14-8-7-9-15(21)12-14/h4-12H,3H2,1-2H3
InChIKeyJRKKCQBXNZQTFX-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.54
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate

ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate (PubChem CID 102429128) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
PubChem CID102429128
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Nameethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Sc2ccccc2)nc1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O2S/c1-3-25-19(24)17-13(2)22-20(26-16-10-5-4-6-11-16)23-18(17)14-8-7-9-15(21)12-14/h4-12H,3H2,1-2H3
InChIKeyJRKKCQBXNZQTFX-UHFFFAOYSA-N
XLogP5.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 122369285
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate (CID 102429128) is ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Sc2ccccc2)nc1-c1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
The InChIKey is JRKKCQBXNZQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-3-25-19(24)17-13(2)22-20(26-16-10-5-4-6-11-16)23-18(17)14-8-7-9-15(21)12-14/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 102429128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).