7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C26H27F3N4O — CID 66493374

IUPAC7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(C1CCCC1)CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O/c1-18-23(14-19-8-3-2-4-9-19)24(34)33-17-31(21-11-5-6-12-21)16-32(25(33)30-18)22-13-7-10-20(15-22)26(27,28)29/h2-4,7-10,13,15,21H,5-6,11-12,14,16-17H2,1H3
InChIKeyDMCGMXJDRXHLMP-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.47
Rot. Bonds4

About 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493374) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493374
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(C1CCCC1)CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F3N4O/c1-18-23(14-19-8-3-2-4-9-19)24(34)33-17-31(21-11-5-6-12-21)16-32(25(33)30-18)22-13-7-10-20(15-22)26(27,28)29/h2-4,7-10,13,15,21H,5-6,11-12,14,16-17H2,1H3
InChIKeyDMCGMXJDRXHLMP-UHFFFAOYSA-N
XLogP5.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493374) is 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1Cc1ccccc1)CN(C1CCCC1)CN2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is DMCGMXJDRXHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c1-18-23(14-19-8-3-2-4-9-19)24(34)33-17-31(21-11-5-6-12-21)16-32(25(33)30-18)22-13-7-10-20(15-22)26(27,28)29/h2-4,7-10,13,15,21H,5-6,11-12,14,16-17H2,1H3.
What are the key properties of 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 468.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopentyl-8-methyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).