6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione

C8H11N7O2 — CID 54885268

IUPAC6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione
SMILESCn1c(N)c(NCc2ncn[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C8H11N7O2/c1-15-6(9)5(7(16)13-8(15)17)10-2-4-11-3-12-14-4/h3,10H,2,9H2,1H3,(H,11,12,14)(H,13,16,17)
InChIKeyGPHURSIFWQQWNF-UHFFFAOYSA-N
MW237.22 g/mol
LogP-1.61
Rot. Bonds3

About 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione

6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione (PubChem CID 54885268) has the molecular formula C8H11N7O2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione
PubChem CID54885268
Molecular FormulaC8H11N7O2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione
SMILESCn1c(N)c(NCc2ncn[nH]2)c(=O)[nH]c1=O
InChIInChI=1S/C8H11N7O2/c1-15-6(9)5(7(16)13-8(15)17)10-2-4-11-3-12-14-4/h3,10H,2,9H2,1H3,(H,11,12,14)(H,13,16,17)
InChIKeyGPHURSIFWQQWNF-UHFFFAOYSA-N
XLogP-1.61
TPSA134.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione (CID 54885268) is 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione is Cn1c(N)c(NCc2ncn[nH]2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione?
The InChIKey is GPHURSIFWQQWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O2/c1-15-6(9)5(7(16)13-8(15)17)10-2-4-11-3-12-14-4/h3,10H,2,9H2,1H3,(H,11,12,14)(H,13,16,17).
What are the key properties of 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione?
6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione has a molecular weight of 237.22 g/mol, XLogP of -1.61, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-methyl-5-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 54885268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).