6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

C12H19ClN2O2 — CID 114581731

IUPAC6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCCC(C)C
InChIInChI=1S/C12H19ClN2O2/c1-9(2)4-6-17-7-5-15-10(3)14-11(13)8-12(15)16/h8-9H,4-7H2,1-3H3
InChIKeyHDDFCTITTXMOPN-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.27
Rot. Bonds6

About 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one

6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (PubChem CID 114581731) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
PubChem CID114581731
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CCOCCC(C)C
InChIInChI=1S/C12H19ClN2O2/c1-9(2)4-6-17-7-5-15-10(3)14-11(13)8-12(15)16/h8-9H,4-7H2,1-3H3
InChIKeyHDDFCTITTXMOPN-UHFFFAOYSA-N
XLogP2.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-3-[2-(2-hydroxyethoxy)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584888
3-(2-butoxyethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114584828
6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
6-chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824
6-chloro-3-[3-(dimethylamino)propyl]-2-methylpyrimidin-4-one
CID 114581993
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
CID 114582003
6-amino-2-methyl-3-(2-propoxyethyl)pyrimidin-4-one
CID 59073654
6-chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760
5-iodo-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 66340491

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one (CID 114581731) is 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CCOCCC(C)C.
What is the InChIKey of 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
The InChIKey is HDDFCTITTXMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-9(2)4-6-17-7-5-15-10(3)14-11(13)8-12(15)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one?
6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one has a molecular weight of 258.75 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).