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

C18H25N3O3S — CID 18086369

IUPACethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2cccs2)NC(=O)NC1CC
InChIInChI=1S/C18H25N3O3S/c1-3-12-16(17(22)24-4-2)13(20-18(23)19-12)11-21-9-5-7-14(21)15-8-6-10-25-15/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3,(H2,19,20,23)
InChIKeyKCNZAINTQCKOAF-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.79
Rot. Bonds6

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

ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18086369) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18086369
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2c2cccs2)NC(=O)NC1CC
InChIInChI=1S/C18H25N3O3S/c1-3-12-16(17(22)24-4-2)13(20-18(23)19-12)11-21-9-5-7-14(21)15-8-6-10-25-15/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3,(H2,19,20,23)
InChIKeyKCNZAINTQCKOAF-UHFFFAOYSA-N
XLogP2.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18086369) is ethyl 4-ethyl-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-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-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)NC1CC.
What is the InChIKey of ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KCNZAINTQCKOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-12-16(17(22)24-4-2)13(20-18(23)19-12)11-21-9-5-7-14(21)15-8-6-10-25-15/h6,8,10,12,14H,3-5,7,9,11H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-oxo-6-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).