ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H23N3O3S — CID 18086367

IUPACethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2cccs2)NC(=O)NC1C
InChIInChI=1S/C17H23N3O3S/c1-3-23-16(21)15-11(2)18-17(22)19-12(15)10-20-8-4-6-13(20)14-7-5-9-24-14/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H2,18,19,22)
InChIKeyXGTNSXKMAKIUBH-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.40
Rot. Bonds5

About ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18086367) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18086367
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2cccs2)NC(=O)NC1C
InChIInChI=1S/C17H23N3O3S/c1-3-23-16(21)15-11(2)18-17(22)19-12(15)10-20-8-4-6-13(20)14-7-5-9-24-14/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H2,18,19,22)
InChIKeyXGTNSXKMAKIUBH-UHFFFAOYSA-N
XLogP2.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Methyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2866296
2-Methoxyethyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874229
Tert-butyl 2-hydroxy-4-methyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2908809
Propyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917279
4-(5-Ethoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461579
methyl (6R)-3-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16759625
propyl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 76330788
cyclobutyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162664587
cyclopropylmethyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162671451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18086367) is ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC2c2cccs2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XGTNSXKMAKIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-23-16(21)15-11(2)18-17(22)19-12(15)10-20-8-4-6-13(20)14-7-5-9-24-14/h5,7,9,11,13H,3-4,6,8,10H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18086367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).