5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one

C10H14ClN3O2 — CID 136979858

IUPAC5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/c1-10(16)3-2-4-14(5-10)8-7(11)9(15)13-6-12-8/h6,16H,2-5H2,1H3,(H,12,13,15)
InChIKeyJBBGWIQNDKFIGC-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.77
Rot. Bonds1

About 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136979858) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136979858
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1(O)CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C10H14ClN3O2/c1-10(16)3-2-4-14(5-10)8-7(11)9(15)13-6-12-8/h6,16H,2-5H2,1H3,(H,12,13,15)
InChIKeyJBBGWIQNDKFIGC-UHFFFAOYSA-N
XLogP0.77
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one (CID 136979858) is 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one is CC1(O)CCCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is JBBGWIQNDKFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-10(16)3-2-4-14(5-10)8-7(11)9(15)13-6-12-8/h6,16H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 243.69 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136979858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).