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

C12H18ClN3O2 — CID 136989957

IUPAC5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCOC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeyPQHJQCVUBURJEB-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.82
Rot. Bonds4

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

5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136989957) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136989957
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCOC1CCCN(c2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeyPQHJQCVUBURJEB-UHFFFAOYSA-N
XLogP1.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(3-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136989959
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
5-chloro-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977969
4-chloro-6-(3-propoxypiperidin-1-yl)pyrimidin-5-amine
CID 63022907
5-chloro-6-[(3S)-3-propoxypiperidin-1-yl]pyridine-3-carboxamide
CID 95099262
5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
5-methoxy-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136702383
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979644
5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136978058
5-chloro-N-ethyl-4-(3-propoxypiperidin-1-yl)pyrimidin-2-amine
CID 80806982
5-chloro-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 137008935

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one (CID 136989957) is 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one is CCCOC1CCCN(c2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is PQHJQCVUBURJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136989957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).