2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine

C13H13ClN2O3 — CID 139084188

IUPAC2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(Oc2ccc(CCl)cc2)n1
InChIInChI=1S/C13H13ClN2O3/c1-17-11-7-12(18-2)16-13(15-11)19-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3
InChIKeyXOJOTWNJVXHERD-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.02
Rot. Bonds5

About 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine

2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine (PubChem CID 139084188) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine
PubChem CID139084188
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(Oc2ccc(CCl)cc2)n1
InChIInChI=1S/C13H13ClN2O3/c1-17-11-7-12(18-2)16-13(15-11)19-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3
InChIKeyXOJOTWNJVXHERD-UHFFFAOYSA-N
XLogP3.02
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-4,6-dimethoxypyrimidine
CID 113292889
4-(4,6-dimethoxypyrimidin-2-yl)oxyaniline
CID 113292982
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
2-(4-bromo-3-methylphenoxy)-4,6-dimethoxypyrimidine
CID 83140189
2-[4-(6-methoxy-2-methylpyrimidin-4-yl)oxyphenyl]ethanamine
CID 66331868
1,2-dichloro-4-[4-(chloromethyl)phenoxy]benzene
CID 63568031
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
5-chloro-N-[2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]ethyl]-6-methylpyrimidin-4-amine;4,5-dichloro-6-methylpyrimidine;2-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]ethanamine
CID 158304538
2-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methoxybenzaldehyde
CID 139643232
2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]aniline
CID 134106660
2-[4-(chloromethyl)phenoxy]-1,3,5-trimethylbenzene
CID 82090358
CID 59510583
CID 59510583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine (CID 139084188) is 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(Oc2ccc(CCl)cc2)n1.
What is the InChIKey of 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine?
The InChIKey is XOJOTWNJVXHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-17-11-7-12(18-2)16-13(15-11)19-10-5-3-9(8-14)4-6-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine?
2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine has a molecular weight of 280.71 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenoxy]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 139084188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).