5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione

C21H22N4O4S — CID 121026015

IUPAC5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)CC1
InChIInChI=1S/C21H22N4O4S/c1-29-18-7-3-2-6-17(18)23-8-10-24(11-9-23)19(26)16-13-22-21(28)25(20(16)27)14-15-5-4-12-30-15/h2-7,12-13H,8-11,14H2,1H3,(H,22,28)
InChIKeyXHDMZOXAZZKBJG-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.62
Rot. Bonds5

About 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione

5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 121026015) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID121026015
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(C(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)CC1
InChIInChI=1S/C21H22N4O4S/c1-29-18-7-3-2-6-17(18)23-8-10-24(11-9-23)19(26)16-13-22-21(28)25(20(16)27)14-15-5-4-12-30-15/h2-7,12-13H,8-11,14H2,1H3,(H,22,28)
InChIKeyXHDMZOXAZZKBJG-UHFFFAOYSA-N
XLogP1.62
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-(4-acetylpiperazine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121026137
5-(piperidine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025993
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
5-(6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121026156
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17428471
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-4-one
CID 15675285
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556273
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
CID 121026269
(5-bromo-4-methoxythiophen-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 10764092
furan-2-ylmethyl-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 9327834

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione (CID 121026015) is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione is COc1ccccc1N1CCN(C(=O)c2c[nH]c(=O)n(Cc3cccs3)c2=O)CC1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XHDMZOXAZZKBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-18-7-3-2-6-17(18)23-8-10-24(11-9-23)19(26)16-13-22-21(28)25(20(16)27)14-15-5-4-12-30-15/h2-7,12-13H,8-11,14H2,1H3,(H,22,28).
What are the key properties of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 426.50 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121026015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).