5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one

C20H28N2O2 — CID 44513795

IUPAC5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(C)c1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H28N2O2/c1-4-5-6-10-13-20(2,3)19-21-17(23)16(18(24)22-19)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H2,21,22,23,24)
InChIKeyDZKHTCUUILWICP-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.31
Rot. Bonds8

About 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one

5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one (PubChem CID 44513795) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one
PubChem CID44513795
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(C)c1nc(O)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H28N2O2/c1-4-5-6-10-13-20(2,3)19-21-17(23)16(18(24)22-19)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H2,21,22,23,24)
InChIKeyDZKHTCUUILWICP-UHFFFAOYSA-N
XLogP4.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one (CID 44513795) is 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one is CCCCCCC(C)(C)c1nc(O)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is DZKHTCUUILWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-5-6-10-13-20(2,3)19-21-17(23)16(18(24)22-19)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one?
5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 328.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-hydroxy-2-(2-methyloctan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 44513795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).