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

C27H27N5O2 — CID 66493074

IUPAC7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccn1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27N5O2/c1-3-25-20(2)29-27-31(22-12-14-24(15-13-22)34-23-10-5-4-6-11-23)18-30(19-32(27)26(25)33)17-21-9-7-8-16-28-21/h4-16H,3,17-19H2,1-2H3
InChIKeyTWBOIELCPQHUMK-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.87
Rot. Bonds6

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

7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493074) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493074
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccn1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27N5O2/c1-3-25-20(2)29-27-31(22-12-14-24(15-13-22)34-23-10-5-4-6-11-23)18-30(19-32(27)26(25)33)17-21-9-7-8-16-28-21/h4-16H,3,17-19H2,1-2H3
InChIKeyTWBOIELCPQHUMK-UHFFFAOYSA-N
XLogP4.87
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.87
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-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493074) is 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(Cc1ccccn1)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is TWBOIELCPQHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-25-20(2)29-27-31(22-12-14-24(15-13-22)34-23-10-5-4-6-11-23)18-30(19-32(27)26(25)33)17-21-9-7-8-16-28-21/h4-16H,3,17-19H2,1-2H3.
What are the key properties of 7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 453.55 g/mol, XLogP of 4.87, 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-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).