1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C20H24ClFN4O — CID 56658922

IUPAC1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O/c1-20(2,3)19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3
InChIKeyWAMMZCGFGBTWTC-UHFFFAOYSA-N
MW390.89 g/mol
LogP3.55
Rot. Bonds3

About 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 56658922) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID56658922
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H24ClFN4O/c1-20(2,3)19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3
InChIKeyWAMMZCGFGBTWTC-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 56658922) is 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WAMMZCGFGBTWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-20(2,3)19(27)26-8-6-25(7-9-26)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3.
What are the key properties of 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 390.89 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56658922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).