6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one

C9H13ClN2O2 — CID 114581724

IUPAC6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
SMILESCOCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyRDEOKAWJADWHOU-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.24
Rot. Bonds4

About 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one

6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one (PubChem CID 114581724) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
PubChem CID114581724
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one
SMILESCOCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3
InChIKeyRDEOKAWJADWHOU-UHFFFAOYSA-N
XLogP1.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705726
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-3-(2-fluoroethyl)-2-methylpyrimidin-4-one
CID 114581875
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114581999
6-Chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114584208
6-Chloro-2-ethyl-3-(2-fluoroethyl)pyrimidin-4-one
CID 114584391
6-Chloro-2-ethyl-3-(3-fluoropropyl)pyrimidin-4-one
CID 114584452
6-Chloro-2-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114584477
6-Chloro-2-ethyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114584491

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one (CID 114581724) is 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one is COCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
The InChIKey is RDEOKAWJADWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-7-11-8(10)6-9(13)12(7)4-3-5-14-2/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one?
6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one has a molecular weight of 216.67 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methoxypropyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).