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

C22H28Cl2N4O — CID 66493467

IUPAC1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCCC1C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl2N4O/c1-4-17-15(3)25-22-27(20-10-9-16(23)11-18(20)24)12-26(13-28(22)21(17)29)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3
InChIKeyHLGULBKLZMENBD-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.37
Rot. Bonds3

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

1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493467) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493467
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCCC1C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl2N4O/c1-4-17-15(3)25-22-27(20-10-9-16(23)11-18(20)24)12-26(13-28(22)21(17)29)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3
InChIKeyHLGULBKLZMENBD-UHFFFAOYSA-N
XLogP5.37
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493467) is 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCCC1C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is HLGULBKLZMENBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O/c1-4-17-15(3)25-22-27(20-10-9-16(23)11-18(20)24)12-26(13-28(22)21(17)29)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3.
What are the key properties of 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 435.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).