4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

C20H19N7O3S — CID 30973723

IUPAC4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCCn1c(=O)c(C(=O)CSc2ncc(C#N)c(N)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N7O3S/c1-2-26-18(29)15(14(28)11-31-19-24-9-13(8-21)16(22)25-19)17(23)27(20(26)30)10-12-6-4-3-5-7-12/h3-7,9H,2,10-11,23H2,1H3,(H2,22,24,25)
InChIKeyCTUOETWZZOKNGY-UHFFFAOYSA-N
MW437.49 g/mol
LogP0.88
Rot. Bonds7

About 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile

4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 30973723) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID30973723
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
SMILESCCn1c(=O)c(C(=O)CSc2ncc(C#N)c(N)n2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C20H19N7O3S/c1-2-26-18(29)15(14(28)11-31-19-24-9-13(8-21)16(22)25-19)17(23)27(20(26)30)10-12-6-4-3-5-7-12/h3-7,9H,2,10-11,23H2,1H3,(H2,22,24,25)
InChIKeyCTUOETWZZOKNGY-UHFFFAOYSA-N
XLogP0.88
TPSA162.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
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] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55374056
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
4-amino-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylpyrimidine-5-carbonitrile
CID 38838066
7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 30301392
6-amino-1-benzyl-5-[2-(benzylamino)acetyl]-3-ethylpyrimidine-2,4-dione
CID 169167925
6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 55996904
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile (CID 30973723) is 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is CCn1c(=O)c(C(=O)CSc2ncc(C#N)c(N)n2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is CTUOETWZZOKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-2-26-18(29)15(14(28)11-31-19-24-9-13(8-21)16(22)25-19)17(23)27(20(26)30)10-12-6-4-3-5-7-12/h3-7,9H,2,10-11,23H2,1H3,(H2,22,24,25).
What are the key properties of 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile?
4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 437.49 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 30973723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).