6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one

C12H18ClN3O2 — CID 134211864

IUPAC6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CNCCC1(O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-11(2)6-14-4-3-12(11,18)7-16-8-15-9(13)5-10(16)17/h5,8,14,18H,3-4,6-7H2,1-2H3
InChIKeyPIASPEJBXZHLGF-UHFFFAOYSA-N
MW271.75 g/mol
LogP0.65
Rot. Bonds2

About 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one

6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 134211864) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID134211864
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCC1(C)CNCCC1(O)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-11(2)6-14-4-3-12(11,18)7-16-8-15-9(13)5-10(16)17/h5,8,14,18H,3-4,6-7H2,1-2H3
InChIKeyPIASPEJBXZHLGF-UHFFFAOYSA-N
XLogP0.65
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 134211864) is 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one is CC1(C)CNCCC1(O)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is PIASPEJBXZHLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-11(2)6-14-4-3-12(11,18)7-16-8-15-9(13)5-10(16)17/h5,8,14,18H,3-4,6-7H2,1-2H3.
What are the key properties of 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 271.75 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134211864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).