4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine

C14H15ClN2O — CID 116779042

IUPAC4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine
SMILESCCOC(c1ccccc1)c1nccc(CCl)n1
InChIInChI=1S/C14H15ClN2O/c1-2-18-13(11-6-4-3-5-7-11)14-16-9-8-12(10-15)17-14/h3-9,13H,2,10H2,1H3
InChIKeySNCFCIJSWRKUMP-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.34
Rot. Bonds5

About 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine

4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine (PubChem CID 116779042) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine
PubChem CID116779042
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine
SMILESCCOC(c1ccccc1)c1nccc(CCl)n1
InChIInChI=1S/C14H15ClN2O/c1-2-18-13(11-6-4-3-5-7-11)14-16-9-8-12(10-15)17-14/h3-9,13H,2,10H2,1H3
InChIKeySNCFCIJSWRKUMP-UHFFFAOYSA-N
XLogP3.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine 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-[ethoxy(phenyl)methyl]pyrimidin-4-yl]methanamine
CID 116778455
2-[ethoxy(phenyl)methyl]-4,6-dimethylpyrimidine
CID 10331991
[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490998
1-[2-[ethoxy(phenyl)methyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 116778891
4-chloro-2-[ethoxy(phenyl)methyl]-5-iodo-6-methylpyrimidine
CID 116746101
(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899946
4-(3-chloropropyl)-2-[ethoxy(phenyl)methyl]-1,3-thiazole
CID 116744336
2-[ethoxy(phenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 116775115
2-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116743922
2-[ethoxy(phenyl)methyl]-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 116776116
2-[ethoxy(phenyl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 116775770
(1S)-3-amino-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837365

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine (CID 116779042) is 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine is CCOC(c1ccccc1)c1nccc(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine?
The InChIKey is SNCFCIJSWRKUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-2-18-13(11-6-4-3-5-7-11)14-16-9-8-12(10-15)17-14/h3-9,13H,2,10H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine?
4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine has a molecular weight of 262.74 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[ethoxy(phenyl)methyl]pyrimidine is sourced from PubChem (CID 116779042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).