2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one

C13H17N3O2 — CID 13246885

IUPAC2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)C1(C)N=C(c2ncccc2CO)NC1=O
InChIInChI=1S/C13H17N3O2/c1-8(2)13(3)12(18)15-11(16-13)10-9(7-17)5-4-6-14-10/h4-6,8,17H,7H2,1-3H3,(H,15,16,18)
InChIKeyPXPGUNQWPQDSPE-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.87
Rot. Bonds3

About 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one

2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one (PubChem CID 13246885) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
PubChem CID13246885
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)C1(C)N=C(c2ncccc2CO)NC1=O
InChIInChI=1S/C13H17N3O2/c1-8(2)13(3)12(18)15-11(16-13)10-9(7-17)5-4-6-14-10/h4-6,8,17H,7H2,1-3H3,(H,15,16,18)
InChIKeyPXPGUNQWPQDSPE-UHFFFAOYSA-N
XLogP0.87
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The IUPAC name of 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one (CID 13246885) is 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one is CC(C)C1(C)N=C(c2ncccc2CO)NC1=O.
What is the InChIKey of 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
The InChIKey is PXPGUNQWPQDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)13(3)12(18)15-11(16-13)10-9(7-17)5-4-6-14-10/h4-6,8,17H,7H2,1-3H3,(H,15,16,18).
What are the key properties of 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one?
2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one has a molecular weight of 247.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-2-pyridinyl]-4-methyl-4-propan-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 13246885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).