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

C22H25N9O3S — CID 55562429

IUPAC6-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
SMILESCCn1c(=O)c(C(=O)CSc2nnc(-n3nc(C)cc3C)n2N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H25N9O3S/c1-4-28-19(33)17(18(23)29(22(28)34)11-15-8-6-5-7-9-15)16(32)12-35-21-26-25-20(30(21)24)31-14(3)10-13(2)27-31/h5-10H,4,11-12,23-24H2,1-3H3
InChIKeyTUILGERFAWYKLW-UHFFFAOYSA-N
MW495.57 g/mol
LogP0.74
Rot. Bonds8

About 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

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 (PubChem CID 55562429) has the molecular formula C22H25N9O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID55562429
Molecular FormulaC22H25N9O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name6-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
SMILESCCn1c(=O)c(C(=O)CSc2nnc(-n3nc(C)cc3C)n2N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H25N9O3S/c1-4-28-19(33)17(18(23)29(22(28)34)11-15-8-6-5-7-9-15)16(32)12-35-21-26-25-20(30(21)24)31-14(3)10-13(2)27-31/h5-10H,4,11-12,23-24H2,1-3H3
InChIKeyTUILGERFAWYKLW-UHFFFAOYSA-N
XLogP0.74
TPSA161.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 30120329
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-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-ethylpyrimidine-2,4-dione
CID 24579032
6-amino-1-benzyl-5-(2-benzylsulfanylacetyl)-3-ethylpyrimidine-2,4-dione
CID 8549023
N-[4-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 27196351
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 45351545
6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2473952
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55374056
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c(C(=O)CSc2nnc(-n3nc(C)cc3C)n2N)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is TUILGERFAWYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O3S/c1-4-28-19(33)17(18(23)29(22(28)34)11-15-8-6-5-7-9-15)16(32)12-35-21-26-25-20(30(21)24)31-14(3)10-13(2)27-31/h5-10H,4,11-12,23-24H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 495.57 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55562429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).