1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea

C26H27ClN6O2S — CID 59151981

IUPAC1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCSc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)c1
InChIInChI=1S/C26H27ClN6O2S/c1-26(2,3)21-15-22(33(32-21)18-9-7-10-19(14-18)36-4)30-25(34)29-16-17-8-5-6-11-20(17)35-23-12-13-28-24(27)31-23/h5-15H,16H2,1-4H3,(H2,29,30,34)
InChIKeyYVLJEVLJNIDGBC-UHFFFAOYSA-N
MW523.06 g/mol
LogP6.45
Rot. Bonds7

About 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea

1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea (PubChem CID 59151981) has the molecular formula C26H27ClN6O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
PubChem CID59151981
Molecular FormulaC26H27ClN6O2S
Molecular Weight523.06 g/mol
Exact Mass522.16
IUPAC Name1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
SMILESCSc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)c1
InChIInChI=1S/C26H27ClN6O2S/c1-26(2,3)21-15-22(33(32-21)18-9-7-10-19(14-18)36-4)30-25(34)29-16-17-8-5-6-11-20(17)35-23-12-13-28-24(27)31-23/h5-15H,16H2,1-4H3,(H2,29,30,34)
InChIKeyYVLJEVLJNIDGBC-UHFFFAOYSA-N
XLogP6.45
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 24876064
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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea (CID 59151981) is 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea is CSc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2ccccc2Oc2ccnc(Cl)n2)c1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea?
The InChIKey is YVLJEVLJNIDGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2S/c1-26(2,3)21-15-22(33(32-21)18-9-7-10-19(14-18)36-4)30-25(34)29-16-17-8-5-6-11-20(17)35-23-12-13-28-24(27)31-23/h5-15H,16H2,1-4H3,(H2,29,30,34).
What are the key properties of 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea?
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea has a molecular weight of 523.06 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea is sourced from PubChem (CID 59151981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).