2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile

C13H10ClN3O2 — CID 39374773

IUPAC2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nc(Cl)n2)cc1OC
InChIInChI=1S/C13H10ClN3O2/c1-18-11-4-3-8(5-12(11)19-2)10-6-9(7-15)16-13(14)17-10/h3-6H,1-2H3
InChIKeyPRHJERPXWCYKOY-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.69
Rot. Bonds3

About 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile

2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile (PubChem CID 39374773) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
PubChem CID39374773
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)nc(Cl)n2)cc1OC
InChIInChI=1S/C13H10ClN3O2/c1-18-11-4-3-8(5-12(11)19-2)10-6-9(7-15)16-13(14)17-10/h3-6H,1-2H3
InChIKeyPRHJERPXWCYKOY-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

6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 116862627
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine
CID 24743459
4-(3,4-dimethoxyphenyl)-2-methoxy-6-(4-methylphenyl)pyrimidine
CID 2854304
2-(4-chlorophenoxy)-4-(3,4-dimethoxyphenyl)-6-phenylpyrimidine
CID 1350419
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
2-(diethylamino)-6-(3,4-dimethoxyphenyl)pyridine-3,4-dicarbonitrile
CID 139203706
methyl 2-chloro-6-(4-methoxy-3-methylphenyl)pyrimidine-4-carboxylate
CID 39401121
7-chloro-5-(3,4-dimethoxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidine
CID 89057831
5-(3,4-dimethoxyphenyl)-6-propan-2-ylpyrazine-2-carbonitrile
CID 852553
4-chloro-2-(3,4-dimethoxyphenyl)pyridine
CID 102825072

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile (CID 39374773) is 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile is COc1ccc(-c2cc(C#N)nc(Cl)n2)cc1OC.
What is the InChIKey of 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The InChIKey is PRHJERPXWCYKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-18-11-4-3-8(5-12(11)19-2)10-6-9(7-15)16-13(14)17-10/h3-6H,1-2H3.
What are the key properties of 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile 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 2-chloro-6-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 39374773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).