6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione

C22H23N3O3S — CID 8549023

IUPAC6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSCc2ccccc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H23N3O3S/c1-2-24-21(27)19(18(26)15-29-14-17-11-7-4-8-12-17)20(23)25(22(24)28)13-16-9-5-3-6-10-16/h3-12H,2,13-15,23H2,1H3
InChIKeyKBQNHDOELYGNHV-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.78
Rot. Bonds8

About 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione

6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione (PubChem CID 8549023) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
PubChem CID8549023
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CSCc2ccccc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H23N3O3S/c1-2-24-21(27)19(18(26)15-29-14-17-11-7-4-8-12-17)20(23)25(22(24)28)13-16-9-5-3-6-10-16/h3-12H,2,13-15,23H2,1H3
InChIKeyKBQNHDOELYGNHV-UHFFFAOYSA-N
XLogP2.78
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 8675009
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 55373798
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 55373950
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] pent-2-enoate
CID 55380062
6-amino-1-benzyl-3-ethyl-5-[2-[2-hydroxyethyl(propyl)amino]acetyl]pyrimidine-2,4-dione
CID 78820474
6-amino-1-benzyl-3-ethyl-5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]pyrimidine-2,4-dione
CID 2086357
6-amino-1-benzyl-5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 8931097

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione (CID 8549023) is 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSCc2ccccc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione?
The InChIKey is KBQNHDOELYGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-24-21(27)19(18(26)15-29-14-17-11-7-4-8-12-17)20(23)25(22(24)28)13-16-9-5-3-6-10-16/h3-12H,2,13-15,23H2,1H3.
What are the key properties of 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione has a molecular weight of 409.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 8549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).