1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one

C18H24FN5O — CID 75257347

IUPAC1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCNCC2CNNC2c2ccc(F)cc2)c(=O)n1
InChIInChI=1S/C18H24FN5O/c1-12-9-13(2)24(18(25)22-12)8-7-20-10-15-11-21-23-17(15)14-3-5-16(19)6-4-14/h3-6,9,15,17,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyHTJGNMMCABZFHQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.05
Rot. Bonds6

About 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 75257347) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID75257347
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCNCC2CNNC2c2ccc(F)cc2)c(=O)n1
InChIInChI=1S/C18H24FN5O/c1-12-9-13(2)24(18(25)22-12)8-7-20-10-15-11-21-23-17(15)14-3-5-16(19)6-4-14/h3-6,9,15,17,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyHTJGNMMCABZFHQ-UHFFFAOYSA-N
XLogP1.05
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one (CID 75257347) is 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCNCC2CNNC2c2ccc(F)cc2)c(=O)n1.
What is the InChIKey of 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is HTJGNMMCABZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-12-9-13(2)24(18(25)22-12)8-7-20-10-15-11-21-23-17(15)14-3-5-16(19)6-4-14/h3-6,9,15,17,20-21,23H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 345.42 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]ethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 75257347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).