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

C11H12F3N7O3S — CID 2479455

IUPAC6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O
InChIInChI=1S/C11H12F3N7O3S/c1-19-6(15)5(7(23)20(2)10(19)24)4(22)3-25-9-18-17-8(21(9)16)11(12,13)14/h3,15-16H2,1-2H3
InChIKeyQPWILWQKXPPZIE-UHFFFAOYSA-N
MW379.32 g/mol
LogP-1.03
Rot. Bonds4

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

6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2479455) has the molecular formula C11H12F3N7O3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2479455
Molecular FormulaC11H12F3N7O3S
Molecular Weight379.32 g/mol
Exact Mass379.07
IUPAC Name6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O
InChIInChI=1S/C11H12F3N7O3S/c1-19-6(15)5(7(23)20(2)10(19)24)4(22)3-25-9-18-17-8(21(9)16)11(12,13)14/h3,15-16H2,1-2H3
InChIKeyQPWILWQKXPPZIE-UHFFFAOYSA-N
XLogP-1.03
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

6-amino-5-[2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4843415
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-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]pyrimidine-2,4-dione
CID 2612889
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-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 36835630
6-amino-5-[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 24523317
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
6-amino-5-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3497540
6-amino-5-[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2473036
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 40576832
6-amino-5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 6409357

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2479455) is 6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QPWILWQKXPPZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N7O3S/c1-19-6(15)5(7(23)20(2)10(19)24)4(22)3-25-9-18-17-8(21(9)16)11(12,13)14/h3,15-16H2,1-2H3.
What are the key properties of 6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 379.32 g/mol, XLogP of -1.03, 4 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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).