N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide

C23H24N4O4S — CID 27196351

IUPACN-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCCn1c(=O)c(C(=O)CSc2ccc(NC(C)=O)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24N4O4S/c1-3-26-22(30)20(21(24)27(23(26)31)13-16-7-5-4-6-8-16)19(29)14-32-18-11-9-17(10-12-18)25-15(2)28/h4-12H,3,13-14,24H2,1-2H3,(H,25,28)
InChIKeyJRNXWLUOEGFIHK-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.59
Rot. Bonds8

About N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 27196351) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID27196351
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCCn1c(=O)c(C(=O)CSc2ccc(NC(C)=O)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24N4O4S/c1-3-26-22(30)20(21(24)27(23(26)31)13-16-7-5-4-6-8-16)19(29)14-32-18-11-9-17(10-12-18)25-15(2)28/h4-12H,3,13-14,24H2,1-2H3,(H,25,28)
InChIKeyJRNXWLUOEGFIHK-UHFFFAOYSA-N
XLogP2.59
TPSA116.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-3-ethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 8675009
6-amino-1-benzyl-5-[2-(4-benzylpiperazin-1-yl)acetyl]-3-ethylpyrimidine-2,4-dione
CID 2091532
4-[[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 55545158
6-amino-1-benzyl-3-ethyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685172
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 24579032
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 2684384
4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 30973723
6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-benzyl-3-ethylpyrimidine-2,4-dione
CID 55562429
6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 24600104
6-amino-1-benzyl-3-ethyl-5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24561946

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide (CID 27196351) is N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide is CCn1c(=O)c(C(=O)CSc2ccc(NC(C)=O)cc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is JRNXWLUOEGFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-26-22(30)20(21(24)27(23(26)31)13-16-7-5-4-6-8-16)19(29)14-32-18-11-9-17(10-12-18)25-15(2)28/h4-12H,3,13-14,24H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 452.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 27196351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).