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

C22H30N4O2 — CID 66492697

IUPAC1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(C3CCCCC3C)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C22H30N4O2/c1-15-7-5-6-8-20(15)24-13-25(18-9-11-19(28-4)12-10-18)22-23-17(3)16(2)21(27)26(22)14-24/h9-12,15,20H,5-8,13-14H2,1-4H3
InChIKeyCKUWRKVFBZEDID-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.82
Rot. Bonds3

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

1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492697) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492697
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(C3CCCCC3C)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C22H30N4O2/c1-15-7-5-6-8-20(15)24-13-25(18-9-11-19(28-4)12-10-18)22-23-17(3)16(2)21(27)26(22)14-24/h9-12,15,20H,5-8,13-14H2,1-4H3
InChIKeyCKUWRKVFBZEDID-UHFFFAOYSA-N
XLogP3.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492697) is 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN(C3CCCCC3C)Cn3c2nc(C)c(C)c3=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is CKUWRKVFBZEDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15-7-5-6-8-20(15)24-13-25(18-9-11-19(28-4)12-10-18)22-23-17(3)16(2)21(27)26(22)14-24/h9-12,15,20H,5-8,13-14H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 382.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).