5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one

C26H27N5O — CID 20717653

IUPAC5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2C)=Nn2c1nc(C)c(C)c2=O
InChIInChI=1S/C26H27N5O/c1-16-9-5-6-10-21(16)23-24(25-27-19(4)18(3)26(32)31(25)29-23)28-22-12-11-20(15-17(22)2)30-13-7-8-14-30/h5-6,9-12,15H,7-8,13-14H2,1-4H3/b28-24-
InChIKeyXBUWSEPRFRHWSD-COOPMVRXSA-N
MW425.54 g/mol
LogP4.46
Rot. Bonds3

About 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one

5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717653) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one
PubChem CID20717653
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2C)=Nn2c1nc(C)c(C)c2=O
InChIInChI=1S/C26H27N5O/c1-16-9-5-6-10-21(16)23-24(25-27-19(4)18(3)26(32)31(25)29-23)28-22-12-11-20(15-17(22)2)30-13-7-8-14-30/h5-6,9-12,15H,7-8,13-14H2,1-4H3/b28-24-
InChIKeyXBUWSEPRFRHWSD-COOPMVRXSA-N
XLogP4.46
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one (CID 20717653) is 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(N2CCCC2)ccc1/N=C1/C(c2ccccc2C)=Nn2c1nc(C)c(C)c2=O.
What is the InChIKey of 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XBUWSEPRFRHWSD-COOPMVRXSA-N. The full InChI is InChI=1S/C26H27N5O/c1-16-9-5-6-10-21(16)23-24(25-27-19(4)18(3)26(32)31(25)29-23)28-22-12-11-20(15-17(22)2)30-13-7-8-14-30/h5-6,9-12,15H,7-8,13-14H2,1-4H3/b28-24-.
What are the key properties of 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 425.54 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(2-methylphenyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)iminopyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).