5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

C18H27N3O3 — CID 72858926

IUPAC5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESC=CCC1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1
InChIInChI=1S/C18H27N3O3/c1-4-8-18(12-22)9-5-10-21(11-18)16(23)7-6-15-13(2)19-17(24)20-14(15)3/h4,22H,1,5-12H2,2-3H3,(H,19,20,24)
InChIKeyHOEQWFQHGUAPIL-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.50
Rot. Bonds6

About 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one

5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 72858926) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID72858926
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESC=CCC1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1
InChIInChI=1S/C18H27N3O3/c1-4-8-18(12-22)9-5-10-21(11-18)16(23)7-6-15-13(2)19-17(24)20-14(15)3/h4,22H,1,5-12H2,2-3H3,(H,19,20,24)
InChIKeyHOEQWFQHGUAPIL-UHFFFAOYSA-N
XLogP1.50
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 72858926) is 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is C=CCC1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1.
What is the InChIKey of 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is HOEQWFQHGUAPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-8-18(12-22)9-5-10-21(11-18)16(23)7-6-15-13(2)19-17(24)20-14(15)3/h4,22H,1,5-12H2,2-3H3,(H,19,20,24).
What are the key properties of 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 333.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 72858926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).