7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione

C19H23F3N4O2 — CID 11079800

IUPAC7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione
SMILESCCCCC1(CC)C(=O)NC2=NCN(c3ccccc3C(F)(F)F)CN2C1=O
InChIInChI=1S/C19H23F3N4O2/c1-3-5-10-18(4-2)15(27)24-17-23-11-25(12-26(17)16(18)28)14-9-7-6-8-13(14)19(20,21)22/h6-9H,3-5,10-12H2,1-2H3,(H,23,24,27)
InChIKeyJCUFPPCQOQQTIF-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.34
Rot. Bonds5

About 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione

7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione (PubChem CID 11079800) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione.

Molecular Properties

Compound Name7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione
PubChem CID11079800
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione
SMILESCCCCC1(CC)C(=O)NC2=NCN(c3ccccc3C(F)(F)F)CN2C1=O
InChIInChI=1S/C19H23F3N4O2/c1-3-5-10-18(4-2)15(27)24-17-23-11-25(12-26(17)16(18)28)14-9-7-6-8-13(14)19(20,21)22/h6-9H,3-5,10-12H2,1-2H3,(H,23,24,27)
InChIKeyJCUFPPCQOQQTIF-UHFFFAOYSA-N
XLogP3.34
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione?
The IUPAC name of 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione (CID 11079800) is 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione.
What is the SMILES notation for 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione?
The canonical SMILES for 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione is CCCCC1(CC)C(=O)NC2=NCN(c3ccccc3C(F)(F)F)CN2C1=O.
What is the InChIKey of 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione?
The InChIKey is JCUFPPCQOQQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-3-5-10-18(4-2)15(27)24-17-23-11-25(12-26(17)16(18)28)14-9-7-6-8-13(14)19(20,21)22/h6-9H,3-5,10-12H2,1-2H3,(H,23,24,27).
What are the key properties of 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione?
7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione has a molecular weight of 396.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-7-ethyl-3-[2-(trifluoromethyl)phenyl]-4,9-dihydro-2H-pyrimido[1,2-a][1,3,5]triazine-6,8-dione is sourced from PubChem (CID 11079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).