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

C13H17N7O3S — CID 4843415

IUPAC6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2N)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N7O3S/c1-18-9(14)8(11(22)19(2)13(18)23)7(21)5-24-12-17-16-10(20(12)15)6-3-4-6/h6H,3-5,14-15H2,1-2H3
InChIKeyGMCXIBQWIQZMSM-UHFFFAOYSA-N
MW351.39 g/mol
LogP-1.18
Rot. Bonds5

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

6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4843415) has the molecular formula C13H17N7O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4843415
Molecular FormulaC13H17N7O3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(C3CC3)n2N)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N7O3S/c1-18-9(14)8(11(22)19(2)13(18)23)7(21)5-24-12-17-16-10(20(12)15)6-3-4-6/h6H,3-5,14-15H2,1-2H3
InChIKeyGMCXIBQWIQZMSM-UHFFFAOYSA-N
XLogP-1.18
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2479455
6-amino-1,3-dimethyl-5-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 2612889
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4821490
6-amino-1,3-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 3922487
6-amino-1,3-dimethyl-5-[2-(1-propylimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 17469430
6-amino-5-[2-[[5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2457351
6-amino-1,3-dimethyl-5-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2570920
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 9141655
6-amino-5-[2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 36835630
6-amino-5-[2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 16537735
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743205
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9141722

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 4843415) is 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc(C3CC3)n2N)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is GMCXIBQWIQZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3S/c1-18-9(14)8(11(22)19(2)13(18)23)7(21)5-24-12-17-16-10(20(12)15)6-3-4-6/h6H,3-5,14-15H2,1-2H3.
What are the key properties of 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 351.39 g/mol, XLogP of -1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4843415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).