2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one

C21H24FN5O — CID 137268439

IUPAC2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one
SMILESCN(CCCC1CC(c2cccc(F)c2)NN1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H24FN5O/c1-27(21-23-18-10-3-2-9-17(18)20(28)24-21)11-5-8-16-13-19(26-25-16)14-6-4-7-15(22)12-14/h2-4,6-7,9-10,12,16,19,25-26H,5,8,11,13H2,1H3,(H,23,24,28)
InChIKeyDFYQOXWJUHNCKM-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one

2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one (PubChem CID 137268439) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one
PubChem CID137268439
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one
SMILESCN(CCCC1CC(c2cccc(F)c2)NN1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H24FN5O/c1-27(21-23-18-10-3-2-9-17(18)20(28)24-21)11-5-8-16-13-19(26-25-16)14-6-4-7-15(22)12-14/h2-4,6-7,9-10,12,16,19,25-26H,5,8,11,13H2,1H3,(H,23,24,28)
InChIKeyDFYQOXWJUHNCKM-UHFFFAOYSA-N
XLogP2.89
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one (CID 137268439) is 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one is CN(CCCC1CC(c2cccc(F)c2)NN1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one?
The InChIKey is DFYQOXWJUHNCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-27(21-23-18-10-3-2-9-17(18)20(28)24-21)11-5-8-16-13-19(26-25-16)14-6-4-7-15(22)12-14/h2-4,6-7,9-10,12,16,19,25-26H,5,8,11,13H2,1H3,(H,23,24,28).
What are the key properties of 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one?
2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one has a molecular weight of 381.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137268439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).