4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one

C11H18N2O3 — CID 65095017

IUPAC4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCCc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-7(2)9-10(14)12-8(13-11(9)15)5-4-6-16-3/h7H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyAHUGXFAJZHRQAT-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.18
Rot. Bonds5

About 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one

4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 65095017) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID65095017
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOCCCc1nc(O)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H18N2O3/c1-7(2)9-10(14)12-8(13-11(9)15)5-4-6-16-3/h7H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyAHUGXFAJZHRQAT-UHFFFAOYSA-N
XLogP1.18
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 65095017) is 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one is COCCCc1nc(O)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AHUGXFAJZHRQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7(2)9-10(14)12-8(13-11(9)15)5-4-6-16-3/h7H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one?
4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 226.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxypropyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 65095017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).