6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C13H19N7O3S — CID 2569373

IUPAC6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C13H19N7O3S/c1-6(2)4-20-9(14)8(10(22)19(3)13(20)23)7(21)5-24-12-16-11(15)17-18-12/h6H,4-5,14H2,1-3H3,(H3,15,16,17,18)
InChIKeyJQAKUFIXSDQDHC-UHFFFAOYSA-N
MW353.41 g/mol
LogP-0.54
Rot. Bonds6

About 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 2569373) has the molecular formula C13H19N7O3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID2569373
Molecular FormulaC13H19N7O3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C13H19N7O3S/c1-6(2)4-20-9(14)8(10(22)19(3)13(20)23)7(21)5-24-12-16-11(15)17-18-12/h6H,4-5,14H2,1-3H3,(H3,15,16,17,18)
InChIKeyJQAKUFIXSDQDHC-UHFFFAOYSA-N
XLogP-0.54
TPSA154.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 2569373) is 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is JQAKUFIXSDQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3S/c1-6(2)4-20-9(14)8(10(22)19(3)13(20)23)7(21)5-24-12-16-11(15)17-18-12/h6H,4-5,14H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 353.41 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2569373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).