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

C21H28N4O — CID 66492561

IUPAC3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(C)cc1
InChIInChI=1S/C21H28N4O/c1-4-19-16(3)22-21-24(18-11-9-15(2)10-12-18)13-23(14-25(21)20(19)26)17-7-5-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3
InChIKeyFGEBXNXCEVVMQE-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.73
Rot. Bonds3

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

3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492561) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492561
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(C)cc1
InChIInChI=1S/C21H28N4O/c1-4-19-16(3)22-21-24(18-11-9-15(2)10-12-18)13-23(14-25(21)20(19)26)17-7-5-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3
InChIKeyFGEBXNXCEVVMQE-UHFFFAOYSA-N
XLogP3.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492561) is 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(C)cc1.
What is the InChIKey of 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FGEBXNXCEVVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-19-16(3)22-21-24(18-11-9-15(2)10-12-18)13-23(14-25(21)20(19)26)17-7-5-6-8-17/h9-12,17H,4-8,13-14H2,1-3H3.
What are the key properties of 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 352.48 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).