1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C12H12N6O2 — CID 4673464

IUPAC1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCn1nc(-c2ccc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C12H12N6O2/c1-3-18-10-8(11(19)17(2)12(20)15-10)14-9(16-18)7-5-4-6-13-7/h4-6,13H,3H2,1-2H3
InChIKeyAWVABKDLGNOOSR-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.15
Rot. Bonds2

About 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 4673464) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID4673464
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCn1nc(-c2ccc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C12H12N6O2/c1-3-18-10-8(11(19)17(2)12(20)15-10)14-9(16-18)7-5-4-6-13-7/h4-6,13H,3H2,1-2H3
InChIKeyAWVABKDLGNOOSR-UHFFFAOYSA-N
XLogP-0.15
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 4673464) is 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCn1nc(-c2ccc[nH]2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is AWVABKDLGNOOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-3-18-10-8(11(19)17(2)12(20)15-10)14-9(16-18)7-5-4-6-13-7/h4-6,13H,3H2,1-2H3.
What are the key properties of 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 272.27 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 4673464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).