1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C16H17N5O2 — CID 10358097

IUPAC1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C16H17N5O2/c1-3-4-10-21-14-12(15(22)20(2)16(23)18-14)17-13(19-21)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyVMOXVOYAWMHYEL-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.30
Rot. Bonds4

About 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 10358097) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID10358097
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C16H17N5O2/c1-3-4-10-21-14-12(15(22)20(2)16(23)18-14)17-13(19-21)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyVMOXVOYAWMHYEL-UHFFFAOYSA-N
XLogP1.30
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 10358097) is 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCCCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is VMOXVOYAWMHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-3-4-10-21-14-12(15(22)20(2)16(23)18-14)17-13(19-21)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 311.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 10358097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).