3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile

C13H9Cl2N3O2 — CID 107089459

IUPAC3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C13H9Cl2N3O2/c1-19-9-2-8(6-16)3-10(4-9)20-13-11(5-14)12(15)17-7-18-13/h2-4,7H,5H2,1H3
InChIKeyBTGXESVMZGXKFI-UHFFFAOYSA-N
MW310.14 g/mol
LogP3.54
Rot. Bonds4

About 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile

3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile (PubChem CID 107089459) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
PubChem CID107089459
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Name3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C13H9Cl2N3O2/c1-19-9-2-8(6-16)3-10(4-9)20-13-11(5-14)12(15)17-7-18-13/h2-4,7H,5H2,1H3
InChIKeyBTGXESVMZGXKFI-UHFFFAOYSA-N
XLogP3.54
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile 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

3-(6-chloro-5-ethylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566732
4-(2-bromo-4-methoxyphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107089155
3-(5-amino-6-ethoxypyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103566343
3-methoxy-5-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 103566717
4-chloro-5-(chloromethyl)-6-(3,4-dichlorophenoxy)pyrimidine
CID 107087892
4-chloro-5-ethyl-6-(4-methoxyphenoxy)pyrimidine
CID 55228710
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
CID 107089340
4-chloro-5-(chloromethyl)-6-[4-(2-methoxyethyl)phenoxy]pyrimidine
CID 107087636
4-(3-tert-butylphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107087589
4-chloro-5-(chloromethyl)-6-pyridin-3-yloxypyrimidine
CID 107087552
3-(5-chloro-2-hydrazinylpyrimidin-4-yl)oxy-5-methoxybenzonitrile
CID 103568494
3-[(5-chloro-2-pyridinyl)oxy]-5-methoxybenzonitrile
CID 103568115

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The IUPAC name of 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile (CID 107089459) is 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The canonical SMILES for 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ncnc(Cl)c2CCl)c1.
What is the InChIKey of 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
The InChIKey is BTGXESVMZGXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c1-19-9-2-8(6-16)3-10(4-9)20-13-11(5-14)12(15)17-7-18-13/h2-4,7H,5H2,1H3.
What are the key properties of 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile?
3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile has a molecular weight of 310.14 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile is sourced from PubChem (CID 107089459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).