methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate

C21H21N3O3S — CID 118560835

IUPACmethyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1Nc1cc(=O)n(-c2ccccc2)c(C2CCC2)n1
InChIInChI=1S/C21H21N3O3S/c1-13-11-16(21(26)27-2)20(28-13)23-17-12-18(25)24(15-9-4-3-5-10-15)19(22-17)14-7-6-8-14/h3-5,9-12,14,23H,6-8H2,1-2H3
InChIKeyHMJOPYWVEBDPRH-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate

methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 118560835) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate
PubChem CID118560835
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1Nc1cc(=O)n(-c2ccccc2)c(C2CCC2)n1
InChIInChI=1S/C21H21N3O3S/c1-13-11-16(21(26)27-2)20(28-13)23-17-12-18(25)24(15-9-4-3-5-10-15)19(22-17)14-7-6-8-14/h3-5,9-12,14,23H,6-8H2,1-2H3
InChIKeyHMJOPYWVEBDPRH-UHFFFAOYSA-N
XLogP4.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate (CID 118560835) is methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1Nc1cc(=O)n(-c2ccccc2)c(C2CCC2)n1.
What is the InChIKey of methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is HMJOPYWVEBDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-11-16(21(26)27-2)20(28-13)23-17-12-18(25)24(15-9-4-3-5-10-15)19(22-17)14-7-6-8-14/h3-5,9-12,14,23H,6-8H2,1-2H3.
What are the key properties of methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate?
methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 118560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).