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

C14H19N3O3S — CID 8677409

IUPACethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2cccs2)NC(=O)NC1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19)
InChIKeyCZCJWEGQPYMCAP-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.31
Rot. Bonds6

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

ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8677409) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8677409
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2cccs2)NC(=O)NC1
InChIInChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19)
InChIKeyCZCJWEGQPYMCAP-UHFFFAOYSA-N
XLogP1.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-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
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
Methyl 3,5-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-4-carboxylate
CID 2999918
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
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
2-methylpropyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 162673131

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8677409) is ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2cccs2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CZCJWEGQPYMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-20-13(18)11-7-15-14(19)16-12(11)9-17(2)8-10-5-4-6-21-10/h4-6H,3,7-9H2,1-2H3,(H2,15,16,19).
What are the key properties of ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[methyl(thiophen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8677409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).