5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile

C18H18N6O — CID 11841788

IUPAC5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3cc(C)ccc3C)ncn2)c(N)c1C#N
InChIInChI=1S/C18H18N6O/c1-4-14-13(9-19)18(20)24(23-14)16-8-17(22-10-21-16)25-15-7-11(2)5-6-12(15)3/h5-8,10H,4,20H2,1-3H3
InChIKeyIQKSGLSREHMIPX-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.09
Rot. Bonds4

About 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile

5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile (PubChem CID 11841788) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
PubChem CID11841788
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3cc(C)ccc3C)ncn2)c(N)c1C#N
InChIInChI=1S/C18H18N6O/c1-4-14-13(9-19)18(20)24(23-14)16-8-17(22-10-21-16)25-15-7-11(2)5-6-12(15)3/h5-8,10H,4,20H2,1-3H3
InChIKeyIQKSGLSREHMIPX-UHFFFAOYSA-N
XLogP3.09
TPSA102.64 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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile (CID 11841788) is 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile is CCc1nn(-c2cc(Oc3cc(C)ccc3C)ncn2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The InChIKey is IQKSGLSREHMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-4-14-13(9-19)18(20)24(23-14)16-8-17(22-10-21-16)25-15-7-11(2)5-6-12(15)3/h5-8,10H,4,20H2,1-3H3.
What are the key properties of 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6-(2,5-dimethylphenoxy)pyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile is sourced from PubChem (CID 11841788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).