3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile

C14H12ClN3O2 — CID 103566676

IUPAC3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2nc(C)cc(Cl)n2)c1
InChIInChI=1S/C14H12ClN3O2/c1-9-3-13(15)18-14(17-9)8-20-12-5-10(7-16)4-11(6-12)19-2/h3-6H,8H2,1-2H3
InChIKeyLQTZADDUGKCZOV-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.90
Rot. Bonds4

About 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile

3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile (PubChem CID 103566676) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile
PubChem CID103566676
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCc2nc(C)cc(Cl)n2)c1
InChIInChI=1S/C14H12ClN3O2/c1-9-3-13(15)18-14(17-9)8-20-12-5-10(7-16)4-11(6-12)19-2/h3-6H,8H2,1-2H3
InChIKeyLQTZADDUGKCZOV-UHFFFAOYSA-N
XLogP2.90
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]acetonitrile
CID 80663555
3-[(6-chloro-3-pyridinyl)methoxy]-5-methoxybenzonitrile
CID 103566677
3-methoxy-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzonitrile
CID 103566924
4-chloro-6-methyl-2-[(3-methylphenoxy)methyl]pyrimidine
CID 15561342
3-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-methoxybenzonitrile
CID 103566808
3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-N,N-dimethylaniline
CID 80664031
4-chloro-2-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine
CID 15561345
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
4-chloro-2-[(3-chloro-4-fluorophenoxy)methyl]-6-methylpyrimidine
CID 80664866
3-[(5-chlorothiophen-2-yl)methoxy]-5-methoxybenzonitrile
CID 103566952
1-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]propan-1-one
CID 99976883
3-[(4-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566820

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile (CID 103566676) is 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCc2nc(C)cc(Cl)n2)c1.
What is the InChIKey of 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile?
The InChIKey is LQTZADDUGKCZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-9-3-13(15)18-14(17-9)8-20-12-5-10(7-16)4-11(6-12)19-2/h3-6H,8H2,1-2H3.
What are the key properties of 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile?
3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile has a molecular weight of 289.72 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).