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

IUPAC4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCc1ccc(-c2c/c(=N\C3CCCCC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=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+
InChIKeyOTTQJZMOQNTLQU-FVGPTIDXSA-N
MW422.51 g/mol
LogP2.27
Rot. Bonds3

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 Name4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137152119
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name4-[[7-cyclohexylimino-5-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCc1ccc(-c2c/c(=N\C3CCCCC3)n3ncc(=Cc4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=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+
InChIKeyOTTQJZMOQNTLQU-FVGPTIDXSA-N
XLogP2.27
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).