1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

C21H17N5O2 — CID 137347600

IUPAC1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1nc(-c2ccc(/C=C/c3ccccc3)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C21H17N5O2/c1-25-20(27)17-19(23-21(25)28)26(2)24-18(22-17)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+
InChIKeyVJIKXNBUJYBQMV-CMDGGOBGSA-N
MW371.40 g/mol
LogP2.21
Rot. Bonds3

About 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione

1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 137347600) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID137347600
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1nc(-c2ccc(/C=C/c3ccccc3)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C21H17N5O2/c1-25-20(27)17-19(23-21(25)28)26(2)24-18(22-17)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+
InChIKeyVJIKXNBUJYBQMV-CMDGGOBGSA-N
XLogP2.21
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 137347600) is 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1nc(-c2ccc(/C=C/c3ccccc3)cc2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is VJIKXNBUJYBQMV-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-25-20(27)17-19(23-21(25)28)26(2)24-18(22-17)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3/b9-8+.
What are the key properties of 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 371.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-[4-[(E)-2-phenylethenyl]phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 137347600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).