3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C23H30N4O2 — CID 66493377

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(CCC2=CCCCC2)Cn2c1nc(C)c(C)c2=O
InChIInChI=1S/C23H30N4O2/c1-17-18(2)24-23-26(20-11-7-8-12-21(20)29-3)15-25(16-27(23)22(17)28)14-13-19-9-5-4-6-10-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3
InChIKeyMDZYLSJZRXDVPE-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.13
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493377) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493377
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(CCC2=CCCCC2)Cn2c1nc(C)c(C)c2=O
InChIInChI=1S/C23H30N4O2/c1-17-18(2)24-23-26(20-11-7-8-12-21(20)29-3)15-25(16-27(23)22(17)28)14-13-19-9-5-4-6-10-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3
InChIKeyMDZYLSJZRXDVPE-UHFFFAOYSA-N
XLogP4.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493377) is 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1N1CN(CCC2=CCCCC2)Cn2c1nc(C)c(C)c2=O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is MDZYLSJZRXDVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-18(2)24-23-26(20-11-7-8-12-21(20)29-3)15-25(16-27(23)22(17)28)14-13-19-9-5-4-6-10-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 394.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).