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

C28H27ClN4O2 — CID 66493059

IUPAC3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccc1Cl)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-3-25-20(2)30-28-32(22-13-15-24(16-14-22)35-23-10-5-4-6-11-23)18-31(19-33(28)27(25)34)17-21-9-7-8-12-26(21)29/h4-16H,3,17-19H2,1-2H3
InChIKeyOPHDWFZRCXVTEX-UHFFFAOYSA-N
MW487.00 g/mol
LogP6.13
Rot. Bonds6

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

3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493059) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493059
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccc1Cl)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-3-25-20(2)30-28-32(22-13-15-24(16-14-22)35-23-10-5-4-6-11-23)18-31(19-33(28)27(25)34)17-21-9-7-8-12-26(21)29/h4-16H,3,17-19H2,1-2H3
InChIKeyOPHDWFZRCXVTEX-UHFFFAOYSA-N
XLogP6.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493059) is 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(Cc1ccccc1Cl)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is OPHDWFZRCXVTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-3-25-20(2)30-28-32(22-13-15-24(16-14-22)35-23-10-5-4-6-11-23)18-31(19-33(28)27(25)34)17-21-9-7-8-12-26(21)29/h4-16H,3,17-19H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 487.00 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).