3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile

C13H10ClN3O2 — CID 106951422

IUPAC3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ncnc(Cl)c1OC
InChIInChI=1S/C13H10ClN3O2/c1-18-10-4-3-8(6-15)5-9(10)11-12(19-2)13(14)17-7-16-11/h3-5,7H,1-2H3
InChIKeyJWPDBCGMLDIHLB-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.69
Rot. Bonds3

About 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile

3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile (PubChem CID 106951422) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile
PubChem CID106951422
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ncnc(Cl)c1OC
InChIInChI=1S/C13H10ClN3O2/c1-18-10-4-3-8(6-15)5-9(10)11-12(19-2)13(14)17-7-16-11/h3-5,7H,1-2H3
InChIKeyJWPDBCGMLDIHLB-UHFFFAOYSA-N
XLogP2.69
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-amino-3,5-dichloro-2-pyridinyl)-4-methoxybenzonitrile
CID 106951535
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
4-chloro-5-methoxy-6-(2-methoxy-3,4-dimethylphenyl)pyrimidine
CID 103434429
3-[6-(ethylamino)pyrimidin-4-yl]-4-methoxybenzonitrile
CID 106951523
3-(5-chloro-2-hydroxyphenyl)-4-methoxybenzonitrile
CID 106951592
6-chloro-5-methoxypyridine-3-carbonitrile
CID 53395594
4-chloro-6-methoxyquinazoline-7-carbonitrile
CID 118414574
4-chloro-6-(3,5-dichlorophenyl)-5-methoxypyrimidine
CID 114879214
4-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 104849787
4,6-dichloro-5-methoxypyrimidine;ethane
CID 144589632
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile?
The IUPAC name of 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile (CID 106951422) is 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ncnc(Cl)c1OC.
What is the InChIKey of 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile?
The InChIKey is JWPDBCGMLDIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-18-10-4-3-8(6-15)5-9(10)11-12(19-2)13(14)17-7-16-11/h3-5,7H,1-2H3.
What are the key properties of 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile?
3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile has a molecular weight of 275.70 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methoxypyrimidin-4-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 106951422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).