2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one

C14H16N2O2 — CID 114204917

IUPAC2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(Cc2ncc(CO)c(=O)[nH]2)c1
InChIInChI=1S/C14H16N2O2/c1-9-3-10(2)5-11(4-9)6-13-15-7-12(8-17)14(18)16-13/h3-5,7,17H,6,8H2,1-2H3,(H,15,16,18)
InChIKeyQQBSOKBGJKWBRU-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.47
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one

2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one (PubChem CID 114204917) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one
PubChem CID114204917
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(Cc2ncc(CO)c(=O)[nH]2)c1
InChIInChI=1S/C14H16N2O2/c1-9-3-10(2)5-11(4-9)6-13-15-7-12(8-17)14(18)16-13/h3-5,7,17H,6,8H2,1-2H3,(H,15,16,18)
InChIKeyQQBSOKBGJKWBRU-UHFFFAOYSA-N
XLogP1.47
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one (CID 114204917) is 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one is Cc1cc(C)cc(Cc2ncc(CO)c(=O)[nH]2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one?
The InChIKey is QQBSOKBGJKWBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-3-10(2)5-11(4-9)6-13-15-7-12(8-17)14(18)16-13/h3-5,7,17H,6,8H2,1-2H3,(H,15,16,18).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one?
2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one has a molecular weight of 244.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-5-(hydroxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114204917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).