ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate

C18H17N3O2S — CID 59517588

IUPACethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NC)nc(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H17N3O2S/c1-3-23-18(22)14-15(13-10-7-11-24-13)20-16(21-17(14)19-2)12-8-5-4-6-9-12/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyPTWWGCPJUKGVIA-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate

ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 59517588) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID59517588
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NC)nc(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C18H17N3O2S/c1-3-23-18(22)14-15(13-10-7-11-24-13)20-16(21-17(14)19-2)12-8-5-4-6-9-12/h4-11H,3H2,1-2H3,(H,19,20,21)
InChIKeyPTWWGCPJUKGVIA-UHFFFAOYSA-N
XLogP4.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate (CID 59517588) is ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(NC)nc(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is PTWWGCPJUKGVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-23-18(22)14-15(13-10-7-11-24-13)20-16(21-17(14)19-2)12-8-5-4-6-9-12/h4-11H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate?
ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methylamino)-2-phenyl-6-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 59517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).