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

C23H33N5O2 — CID 66493032

IUPAC7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCCN1CCOCC1)CN2c1cccc(C)c1
InChIInChI=1S/C23H33N5O2/c1-4-21-19(3)24-23-27(20-8-5-7-18(2)15-20)16-26(17-28(23)22(21)29)10-6-9-25-11-13-30-14-12-25/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3
InChIKeyONEDAGJRYJFIEU-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.51
Rot. Bonds6

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

7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493032) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493032
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCCN1CCOCC1)CN2c1cccc(C)c1
InChIInChI=1S/C23H33N5O2/c1-4-21-19(3)24-23-27(20-8-5-7-18(2)15-20)16-26(17-28(23)22(21)29)10-6-9-25-11-13-30-14-12-25/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3
InChIKeyONEDAGJRYJFIEU-UHFFFAOYSA-N
XLogP2.51
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493032) is 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(CCCN1CCOCC1)CN2c1cccc(C)c1.
What is the InChIKey of 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is ONEDAGJRYJFIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-21-19(3)24-23-27(20-8-5-7-18(2)15-20)16-26(17-28(23)22(21)29)10-6-9-25-11-13-30-14-12-25/h5,7-8,15H,4,6,9-14,16-17H2,1-3H3.
What are the key properties of 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 411.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-methyl-1-(3-methylphenyl)-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).