ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate

C17H22N2O3S — CID 53348874

IUPACethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1Cc1cccs1
InChIInChI=1S/C17H22N2O3S/c1-5-22-17(21)15-18-12(4)14(9-11(2)3)16(20)19(15)10-13-7-6-8-23-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyNJBMBDDYSOBJOI-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate

ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate (PubChem CID 53348874) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
PubChem CID53348874
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1Cc1cccs1
InChIInChI=1S/C17H22N2O3S/c1-5-22-17(21)15-18-12(4)14(9-11(2)3)16(20)19(15)10-13-7-6-8-23-13/h6-8,11H,5,9-10H2,1-4H3
InChIKeyNJBMBDDYSOBJOI-UHFFFAOYSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 4-(2-amino-3-hydroxypropyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate;hydrochloride
CID 170892365
ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 59815038
ethyl 5-[(2-chloroacetyl)amino]-2-methylsulfanyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 2796720
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
CID 166101775
ethyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)quinazolin-1-yl]acetate
CID 14458954
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
ethyl 2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-5-methyl-4-oxo-3-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 5049043
methyl 4-methyl-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 80570582

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate (CID 53348874) is ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate is CCOC(=O)c1nc(C)c(CC(C)C)c(=O)n1Cc1cccs1.
What is the InChIKey of ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate?
The InChIKey is NJBMBDDYSOBJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-5-22-17(21)15-18-12(4)14(9-11(2)3)16(20)19(15)10-13-7-6-8-23-13/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate?
ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 53348874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).