4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C₂₁H₂₂N₆O₂S — CID 137152119

About 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137152119) has the molecular formula C₂₁H₂₂N₆O₂S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 137152119
• Molecular Formula: C₂₁H₂₂N₆O₂S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: Cc1ccc(-c2c/c(=N\C3CCCCC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
• InChI: InChI=1S/C21H22N6O2S/c1-12-7-8-17(30-12)15-10-18(23-14-5-3-2-4-6-14)27-19(24-15)13(11-22-27)9-16-20(28)26-21(29)25-16/h7-11,14,28H,2-6H2,1H3,(H2,25,26,29)/b13-9?,23-18+
• InChIKey: OTTQJZMOQNTLQU-FVGPTIDXSA-N
• XLogP: 2.27
• TPSA: 111.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137152119) is 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is Cc1ccc(-c2c/c(=N\C3CCCCC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1.

What is the InChIKey of 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is OTTQJZMOQNTLQU-FVGPTIDXSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-12-7-8-17(30-12)15-10-18(23-14-5-3-2-4-6-14)27-19(24-15)13(11-22-27)9-16-20(28)26-21(29)25-16/h7-11,14,28H,2-6H2,1H3,(H2,25,26,29)/b13-9?,23-18+.

What are the key properties of 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 422.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137152119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137152119 — identifiers, structure, computed properties (public domain)

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