5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

C16H14N6OS — CID 1235070

IUPAC5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2cccc(C)c2)cc(-n2ncc(C#N)c2N)n1
InChIInChI=1S/C16H14N6OS/c1-10-4-3-5-12(6-10)23-14-7-13(20-16(21-14)24-2)22-15(18)11(8-17)9-19-22/h3-7,9H,18H2,1-2H3
InChIKeyCDWJERHCUIBSSJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.94
Rot. Bonds4

About 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 1235070) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
PubChem CID1235070
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2cccc(C)c2)cc(-n2ncc(C#N)c2N)n1
InChIInChI=1S/C16H14N6OS/c1-10-4-3-5-12(6-10)23-14-7-13(20-16(21-14)24-2)22-15(18)11(8-17)9-19-22/h3-7,9H,18H2,1-2H3
InChIKeyCDWJERHCUIBSSJ-UHFFFAOYSA-N
XLogP2.94
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[6-(4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
CID 850248
5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 45035823
5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 1235233
5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
CID 56688529
5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile
CID 23741396
5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
CID 985492
5-amino-1-(6-methoxy-2-pyridinyl)pyrazole-4-carbonitrile
CID 57423269
5-amino-1-(2,6-dimethylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 79822220
5-amino-1-[2-(3-methylphenoxy)acetyl]pyrazole-4-carbonitrile
CID 51178953
6-(3-methylphenoxy)pyridin-2-amine
CID 80653068
6-(3-methylphenoxy)pyrazin-2-amine
CID 80647816
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (CID 1235070) is 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is CSc1nc(Oc2cccc(C)c2)cc(-n2ncc(C#N)c2N)n1.
What is the InChIKey of 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The InChIKey is CDWJERHCUIBSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-10-4-3-5-12(6-10)23-14-7-13(20-16(21-14)24-2)22-15(18)11(8-17)9-19-22/h3-7,9H,18H2,1-2H3.
What are the key properties of 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 338.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6-(3-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 1235070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).