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

C22H31N5O3 — CID 43865485

IUPAC7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCN1CCOCC1)CN2c1ccc(OC)cc1
InChIInChI=1S/C22H31N5O3/c1-4-20-17(2)23-22-26(18-5-7-19(29-3)8-6-18)15-25(16-27(22)21(20)28)10-9-24-11-13-30-14-12-24/h5-8H,4,9-16H2,1-3H3
InChIKeyMJXAFDMSPFOSQF-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.82
Rot. Bonds6

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

7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865485) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865485
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCN1CCOCC1)CN2c1ccc(OC)cc1
InChIInChI=1S/C22H31N5O3/c1-4-20-17(2)23-22-26(18-5-7-19(29-3)8-6-18)15-25(16-27(22)21(20)28)10-9-24-11-13-30-14-12-24/h5-8H,4,9-16H2,1-3H3
InChIKeyMJXAFDMSPFOSQF-UHFFFAOYSA-N
XLogP1.82
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865485) is 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(CCN1CCOCC1)CN2c1ccc(OC)cc1.
What is the InChIKey of 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is MJXAFDMSPFOSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-20-17(2)23-22-26(18-5-7-19(29-3)8-6-18)15-25(16-27(22)21(20)28)10-9-24-11-13-30-14-12-24/h5-8H,4,9-16H2,1-3H3.
What are the key properties of 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 413.52 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).