ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C18H16N2O2S — CID 132554839

IUPACethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccs2)nc1-c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-3-22-18(21)15-12(2)19-17(14-10-7-11-23-14)20-16(15)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
InChIKeyVPZGJDHLPUNVOR-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.36
Rot. Bonds4

About ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate

ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 132554839) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID132554839
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Nameethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccs2)nc1-c1ccccc1
InChIInChI=1S/C18H16N2O2S/c1-3-22-18(21)15-12(2)19-17(14-10-7-11-23-14)20-16(15)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3
InChIKeyVPZGJDHLPUNVOR-UHFFFAOYSA-N
XLogP4.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
ethyl 2-hydrazinyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 71660499
ethyl 2-(diethylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 134844115
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2-(3-hydroxypropylamino)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 53306075
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 132554839) is ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2cccs2)nc1-c1ccccc1.
What is the InChIKey of ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is VPZGJDHLPUNVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-3-22-18(21)15-12(2)19-17(14-10-7-11-23-14)20-16(15)13-8-5-4-6-9-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 324.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 132554839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).