5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one

C12H17ClN2O3 — CID 114205214

IUPAC5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CCl)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17ClN2O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyFOEHRDVPIZZMGV-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.55
Rot. Bonds4

About 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one

5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one (PubChem CID 114205214) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
PubChem CID114205214
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CCl)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C12H17ClN2O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyFOEHRDVPIZZMGV-UHFFFAOYSA-N
XLogP1.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-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

2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563471
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
2-(4-methoxyoxan-4-yl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
CID 114206190
2-(4-methoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782615
5-(aminomethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 116782621
5-(chloromethyl)-2-(2-methyloxolan-2-yl)-1H-pyrimidin-6-one
CID 133672781
4-amino-2-(4-methoxyoxan-4-yl)-5-methyl-1H-pyrimidin-6-one
CID 136983349
4-amino-2-(4-ethoxyoxan-4-yl)-5-methyl-1H-pyrimidin-6-one
CID 136983350

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one (CID 114205214) is 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CCl)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is FOEHRDVPIZZMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-18-12(3-5-17-6-4-12)11-14-8-9(7-13)10(16)15-11/h8H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one?
5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 272.73 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).