6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

C13H20ClN3O2 — CID 114015213

IUPAC6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC2CCCCN2C)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-16-7-4-3-5-10(16)6-8-17-9-15-12(14)11(19-2)13(17)18/h9-10H,3-8H2,1-2H3
InChIKeyBIFDVTVTSXTMFI-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.78
Rot. Bonds4

About 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (PubChem CID 114015213) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
PubChem CID114015213
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCC2CCCCN2C)c1=O
InChIInChI=1S/C13H20ClN3O2/c1-16-7-4-3-5-10(16)6-8-17-9-15-12(14)11(19-2)13(17)18/h9-10H,3-8H2,1-2H3
InChIKeyBIFDVTVTSXTMFI-UHFFFAOYSA-N
XLogP1.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (CID 114015213) is 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is COc1c(Cl)ncn(CCC2CCCCN2C)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is BIFDVTVTSXTMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-16-7-4-3-5-10(16)6-8-17-9-15-12(14)11(19-2)13(17)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 285.77 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114015213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).