4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile

C13H12N4O — CID 112755953

IUPAC4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Oc2cccc(C)c2N)n1
InChIInChI=1S/C13H12N4O/c1-8-4-3-5-11(12(8)15)18-13-10(6-14)7-16-9(2)17-13/h3-5,7H,15H2,1-2H3
InChIKeySQFHKKWFCJMIBI-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.34
Rot. Bonds2

About 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile

4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile (PubChem CID 112755953) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
PubChem CID112755953
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(Oc2cccc(C)c2N)n1
InChIInChI=1S/C13H12N4O/c1-8-4-3-5-11(12(8)15)18-13-10(6-14)7-16-9(2)17-13/h3-5,7H,15H2,1-2H3
InChIKeySQFHKKWFCJMIBI-UHFFFAOYSA-N
XLogP2.34
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755295
4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755249
2-(2-amino-3-hydroxyphenoxy)-6-methylpyridine-3-carbonitrile
CID 114764695
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
CID 43657243
4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
CID 12677182
2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
CID 130541170
2-[2-(2-amino-3-methylphenoxy)ethoxy]-6-methylaniline
CID 153401307
5-amino-2-(2,3-dichlorophenoxy)pyridine-3-carbonitrile
CID 54860994
2-amino-3-(2,3,5-trimethylphenoxy)benzonitrile
CID 104717183
2-methyl-6-trimethylsilyloxyaniline
CID 90457912

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile (CID 112755953) is 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(Oc2cccc(C)c2N)n1.
What is the InChIKey of 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile?
The InChIKey is SQFHKKWFCJMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-8-4-3-5-11(12(8)15)18-13-10(6-14)7-16-9(2)17-13/h3-5,7H,15H2,1-2H3.
What are the key properties of 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile?
4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile has a molecular weight of 240.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 112755953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).