6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one

C12H17ClN2O2 — CID 129197975

IUPAC6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
SMILESCCCCCc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C12H17ClN2O2/c1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h7H,3-6,8H2,1-2H3
InChIKeyFAGNFUGPUASBJL-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.22
Rot. Bonds6

About 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one

6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one (PubChem CID 129197975) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
PubChem CID129197975
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
SMILESCCCCCc1nc(Cl)cc(=O)n1CC(C)=O
InChIInChI=1S/C12H17ClN2O2/c1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h7H,3-6,8H2,1-2H3
InChIKeyFAGNFUGPUASBJL-UHFFFAOYSA-N
XLogP2.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one (CID 129197975) is 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one is CCCCCc1nc(Cl)cc(=O)n1CC(C)=O.
What is the InChIKey of 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one?
The InChIKey is FAGNFUGPUASBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-4-5-6-11-14-10(13)7-12(17)15(11)8-9(2)16/h7H,3-6,8H2,1-2H3.
What are the key properties of 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one?
6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one has a molecular weight of 256.73 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one is sourced from PubChem (CID 129197975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).