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

C18H29N3O3 — CID 97150537

IUPAC5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCCC[C@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1
InChIInChI=1S/C18H29N3O3/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/h22H,4-12H2,1-3H3,(H,19,20,24)/t18-/m0/s1
InChIKeyQZPAUKSZLKPPAD-SFHVURJKSA-N
MW335.45 g/mol
LogP1.72
Rot. Bonds6

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

5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (PubChem CID 97150537) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
PubChem CID97150537
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
SMILESCCC[C@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1
InChIInChI=1S/C18H29N3O3/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/h22H,4-12H2,1-3H3,(H,19,20,24)/t18-/m0/s1
InChIKeyQZPAUKSZLKPPAD-SFHVURJKSA-N
XLogP1.72
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one (CID 97150537) is 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is CCC[C@]1(CO)CCCN(C(=O)CCc2c(C)nc(=O)[nH]c2C)C1.
What is the InChIKey of 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
The InChIKey is QZPAUKSZLKPPAD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29N3O3/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/h22H,4-12H2,1-3H3,(H,19,20,24)/t18-/m0/s1.
What are the key properties of 5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one?
5-[3-[(3S)-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one has a molecular weight of 335.45 g/mol, XLogP of 1.72, 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-propylpiperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one is sourced from PubChem (CID 97150537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).