ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate

C13H13N3O5S — CID 2821936

IUPACethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O5S/c1-2-21-13(20)15-11(18)9-7-16(12(19)14-10(9)17)6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,14,17,19)(H,15,18,20)
InChIKeyCSDKKPGKIDDRAE-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.53
Rot. Bonds4

About ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate

ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate (PubChem CID 2821936) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
PubChem CID2821936
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Nameethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O5S/c1-2-21-13(20)15-11(18)9-7-16(12(19)14-10(9)17)6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,14,17,19)(H,15,18,20)
InChIKeyCSDKKPGKIDDRAE-UHFFFAOYSA-N
XLogP0.53
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[1-(cyanomethyl)-2,4-dioxopyrimidine-5-carbonyl]carbamate
CID 43841771
ethyl N-(1-cycloheptyl-2,4-dioxopyrimidine-5-carbonyl)carbamate
CID 171984285
ethyl N-(thiophen-2-ylmethylcarbamothioyl)carbamate
CID 2824600
1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114136258
ethyl N-[2,4-dioxo-1-[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]pyrimidine-5-carbonyl]carbamate
CID 2822020
N-(2-amino-2-ethylbutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 119643874
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
5-acetyl-1-(furan-2-ylmethyl)pyrimidine-2,4-dione
CID 56683947
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987
N-(3-aminobutyl)-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119499620
ethyl 2-[5-[2-[2-[[1-(2-ethoxy-2-oxoethyl)-2,4-dioxopyrimidine-5-carbonyl]amino]ethoxy]ethylcarbamoyl]-2,4-dioxopyrimidin-1-yl]acetate
CID 25185738
N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 96563172

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate (CID 2821936) is ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
The InChIKey is CSDKKPGKIDDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-2-21-13(20)15-11(18)9-7-16(12(19)14-10(9)17)6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,14,17,19)(H,15,18,20).
What are the key properties of ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate?
ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate has a molecular weight of 323.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,4-dioxo-1-(thiophen-2-ylmethyl)pyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 2821936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).