2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine

C21H21N5O2S — CID 135300365

IUPAC2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cncnc3)n2n1
InChIInChI=1S/C21H21N5O2S/c1-3-4-9-29(27)21-11-20-24-18(15-5-7-17(28-2)8-6-15)10-19(26(20)25-21)16-12-22-14-23-13-16/h5-8,10-14H,3-4,9H2,1-2H3
InChIKeyLIENWVBNFWHFSG-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.77
Rot. Bonds7

About 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine

2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 135300365) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine
PubChem CID135300365
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine
SMILESCCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cncnc3)n2n1
InChIInChI=1S/C21H21N5O2S/c1-3-4-9-29(27)21-11-20-24-18(15-5-7-17(28-2)8-6-15)10-19(26(20)25-21)16-12-22-14-23-13-16/h5-8,10-14H,3-4,9H2,1-2H3
InChIKeyLIENWVBNFWHFSG-UHFFFAOYSA-N
XLogP3.77
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine (CID 135300365) is 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine is CCCCS(=O)c1cc2nc(-c3ccc(OC)cc3)cc(-c3cncnc3)n2n1.
What is the InChIKey of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LIENWVBNFWHFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-3-4-9-29(27)21-11-20-24-18(15-5-7-17(28-2)8-6-15)10-19(26(20)25-21)16-12-22-14-23-13-16/h5-8,10-14H,3-4,9H2,1-2H3.
What are the key properties of 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine?
2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 407.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).