1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C13H15N7O2 — CID 135965889

IUPAC1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCCCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C13H15N7O2/c1-3-4-7-20-11-8(12(21)19(2)13(22)17-11)16-10(18-20)9-14-5-6-15-9/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyQLOFRZSKJFSZHA-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.03
Rot. Bonds4

About 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 135965889) has the molecular formula C13H15N7O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID135965889
Molecular FormulaC13H15N7O2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCCCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C13H15N7O2/c1-3-4-7-20-11-8(12(21)19(2)13(22)17-11)16-10(18-20)9-14-5-6-15-9/h5-6H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyQLOFRZSKJFSZHA-UHFFFAOYSA-N
XLogP0.03
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 135965889) is 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCCCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is QLOFRZSKJFSZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2/c1-3-4-7-20-11-8(12(21)19(2)13(22)17-11)16-10(18-20)9-14-5-6-15-9/h5-6H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 301.31 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1H-imidazol-2-yl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 135965889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).