4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one

C20H28N2O2 — CID 44513099

IUPAC4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(C)c1nc(O)c(-c2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C20H28N2O2/c1-5-6-7-8-12-20(3,4)19-21-17(23)16(18(24)22-19)15-11-9-10-14(2)13-15/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23,24)
InChIKeyZYRAWIHCSGZYGB-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.70
Rot. Bonds7

About 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one

4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one (PubChem CID 44513099) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one
PubChem CID44513099
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)(C)c1nc(O)c(-c2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C20H28N2O2/c1-5-6-7-8-12-20(3,4)19-21-17(23)16(18(24)22-19)15-11-9-10-14(2)13-15/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23,24)
InChIKeyZYRAWIHCSGZYGB-UHFFFAOYSA-N
XLogP4.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.70
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 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one (CID 44513099) is 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one is CCCCCCC(C)(C)c1nc(O)c(-c2cccc(C)c2)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one?
The InChIKey is ZYRAWIHCSGZYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-5-6-7-8-12-20(3,4)19-21-17(23)16(18(24)22-19)15-11-9-10-14(2)13-15/h9-11,13H,5-8,12H2,1-4H3,(H2,21,22,23,24).
What are the key properties of 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one has a molecular weight of 328.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methyloctan-2-yl)-5-(3-methylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 44513099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).