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

C34H36N4O2 — CID 66493020

IUPAC7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC1=CCCCC1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H36N4O2/c1-26-32(23-28-13-7-3-8-14-28)33(39)38-25-36(22-21-27-11-5-2-6-12-27)24-37(34(38)35-26)29-17-19-31(20-18-29)40-30-15-9-4-10-16-30/h3-4,7-11,13-20H,2,5-6,12,21-25H2,1H3
InChIKeyZEVZGKRXVOITIT-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.19
Rot. Bonds8

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

7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493020) has the molecular formula C34H36N4O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493020
Molecular FormulaC34H36N4O2
Molecular Weight532.69 g/mol
Exact Mass532.28
IUPAC Name7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC1=CCCCC1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C34H36N4O2/c1-26-32(23-28-13-7-3-8-14-28)33(39)38-25-36(22-21-27-11-5-2-6-12-27)24-37(34(38)35-26)29-17-19-31(20-18-29)40-30-15-9-4-10-16-30/h3-4,7-11,13-20H,2,5-6,12,21-25H2,1H3
InChIKeyZEVZGKRXVOITIT-UHFFFAOYSA-N
XLogP7.19
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493020) is 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC1=CCCCC1)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is ZEVZGKRXVOITIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O2/c1-26-32(23-28-13-7-3-8-14-28)33(39)38-25-36(22-21-27-11-5-2-6-12-27)24-37(34(38)35-26)29-17-19-31(20-18-29)40-30-15-9-4-10-16-30/h3-4,7-11,13-20H,2,5-6,12,21-25H2,1H3.
What are the key properties of 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 532.69 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).