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

C18H27N3O3 — CID 97118201

IUPAC5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESC=CC[C@@]1(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)/t18-/m1/s1
InChIKeyHOEQWFQHGUAPIL-GOSISDBHSA-N
MW333.43 g/mol
LogP1.50
Rot. Bonds6

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

5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 97118201) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID97118201
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESC=CC[C@@]1(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)/t18-/m1/s1
InChIKeyHOEQWFQHGUAPIL-GOSISDBHSA-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'}

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Related Compounds

5-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 43589553
5-[3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 56898005
5-{3-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol
CID 70755649
5-{3-[3-Allyl-3-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol
CID 72858926
3-Allyl-1-[(6-tert-butyl-2-oxo-2,3-dihydro-4-pyrimidinyl)carbonyl]-3-piperidinecarboxylic acid
CID 72893095
5-{3-[3-(Hydroxymethyl)-3-propyl-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol
CID 72927589
5-[3-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 97118202
(3S)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97133958
(3R)-1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97133959
5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 97150537
5-[3-[(3R)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 97150538
5-{3-[rel-(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propyl-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol
CID 155914049

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 97118201) is 5-[3-[(3S)-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-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is C=CC[C@@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1.
What is the InChIKey of 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is HOEQWFQHGUAPIL-GOSISDBHSA-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)/t18-/m1/s1.
What are the key properties of 5-[3-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[(3S)-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-[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 97118201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).