2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile

C18H18N6O — CID 166882329

IUPAC2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3c(C)nn(C)c3C)nc2)ccc1C#N
InChIInChI=1S/C18H18N6O/c1-11-17(12(2)24(3)23-11)22-18-20-9-15(10-21-18)13-5-6-14(8-19)16(7-13)25-4/h5-7,9-10H,1-4H3,(H,20,21,22)
InChIKeyHMKVNZVBPRTKCP-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.12
Rot. Bonds4

About 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile

2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile (PubChem CID 166882329) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
PubChem CID166882329
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(-c2cnc(Nc3c(C)nn(C)c3C)nc2)ccc1C#N
InChIInChI=1S/C18H18N6O/c1-11-17(12(2)24(3)23-11)22-18-20-9-15(10-21-18)13-5-6-14(8-19)16(7-13)25-4/h5-7,9-10H,1-4H3,(H,20,21,22)
InChIKeyHMKVNZVBPRTKCP-UHFFFAOYSA-N
XLogP3.12
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile (CID 166882329) is 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile is COc1cc(-c2cnc(Nc3c(C)nn(C)c3C)nc2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
The InChIKey is HMKVNZVBPRTKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-11-17(12(2)24(3)23-11)22-18-20-9-15(10-21-18)13-5-6-14(8-19)16(7-13)25-4/h5-7,9-10H,1-4H3,(H,20,21,22).
What are the key properties of 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile?
2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 166882329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).