2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one

C29H34N6O2 — CID 75586502

IUPAC2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one
SMILESCN1C(=O)CC(c2ccncn2)NC1OC1CCN(c2ccc3c(c2)CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C29H34N6O2/c1-33-28(36)16-27(26-9-12-30-20-31-26)32-29(33)37-25-10-13-35(14-11-25)24-8-7-22-18-34(19-23(22)15-24)17-21-5-3-2-4-6-21/h2-9,12,15,20,25,27,29,32H,10-11,13-14,16-19H2,1H3
InChIKeyVDOOAVCADAHFDV-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.45
Rot. Bonds6

About 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one

2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one (PubChem CID 75586502) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one
PubChem CID75586502
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one
SMILESCN1C(=O)CC(c2ccncn2)NC1OC1CCN(c2ccc3c(c2)CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C29H34N6O2/c1-33-28(36)16-27(26-9-12-30-20-31-26)32-29(33)37-25-10-13-35(14-11-25)24-8-7-22-18-34(19-23(22)15-24)17-21-5-3-2-4-6-21/h2-9,12,15,20,25,27,29,32H,10-11,13-14,16-19H2,1H3
InChIKeyVDOOAVCADAHFDV-UHFFFAOYSA-N
XLogP3.45
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one?
The IUPAC name of 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one (CID 75586502) is 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one?
The canonical SMILES for 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one is CN1C(=O)CC(c2ccncn2)NC1OC1CCN(c2ccc3c(c2)CN(Cc2ccccc2)C3)CC1.
What is the InChIKey of 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one?
The InChIKey is VDOOAVCADAHFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-33-28(36)16-27(26-9-12-30-20-31-26)32-29(33)37-25-10-13-35(14-11-25)24-8-7-22-18-34(19-23(22)15-24)17-21-5-3-2-4-6-21/h2-9,12,15,20,25,27,29,32H,10-11,13-14,16-19H2,1H3.
What are the key properties of 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one?
2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one has a molecular weight of 498.63 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one is sourced from PubChem (CID 75586502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).