6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

C16H21N9O3S — CID 55562318

IUPAC6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2N)n1
InChIInChI=1S/C16H21N9O3S/c1-7-6-8(2)25(21-7)14-19-20-15(24(14)18)29-9(3)11(26)10-12(17)22(4)16(28)23(5)13(10)27/h6,9H,17-18H2,1-5H3
InChIKeyIIWCHZOHEIMMOK-UHFFFAOYSA-N
MW419.47 g/mol
LogP-0.86
Rot. Bonds5

About 6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55562318) has the molecular formula C16H21N9O3S and a molecular weight of 419.47 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]propanoyl]-1,3-dimethylpyrimidine-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55562318
Molecular FormulaC16H21N9O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1cc(C)n(-c2nnc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2N)n1
InChIInChI=1S/C16H21N9O3S/c1-7-6-8(2)25(21-7)14-19-20-15(24(14)18)29-9(3)11(26)10-12(17)22(4)16(28)23(5)13(10)27/h6,9H,17-18H2,1-5H3
InChIKeyIIWCHZOHEIMMOK-UHFFFAOYSA-N
XLogP-0.86
TPSA161.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 5-0.86
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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55426687
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55502688
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)propanamide
CID 55426430
6-amino-1,3-dimethyl-5-[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]pyrimidine-2,4-dione
CID 40803849
6-amino-5-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42986879
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426414
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 51237183
6-amino-1,3-dimethyl-5-[(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 40918284
6-amino-5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42975829
(2S)-2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 8628966
6-amino-5-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42979139

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]propanoyl]-1,3-dimethylpyrimidine-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55562318) is 6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-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]propanoyl]-1,3-dimethylpyrimidine-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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1cc(C)n(-c2nnc(SC(C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2N)n1.
What is the InChIKey of 6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is IIWCHZOHEIMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O3S/c1-7-6-8(2)25(21-7)14-19-20-15(24(14)18)29-9(3)11(26)10-12(17)22(4)16(28)23(5)13(10)27/h6,9H,17-18H2,1-5H3.
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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 419.47 g/mol, XLogP of -0.86, 5 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]propanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55562318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).