3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C22H28ClFN4O — CID 3547231

IUPAC3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)CCl)CC2)n1
InChIInChI=1S/C22H28ClFN4O/c1-15-19(13-17-6-5-7-18(24)12-17)20(26-16(2)25-15)27-8-10-28(11-9-27)21(29)22(3,4)14-23/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyOYYAYSJRVZPRTP-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.74
Rot. Bonds5

About 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 3547231) has the molecular formula C22H28ClFN4O and a molecular weight of 418.94 g/mol. Its IUPAC name is 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID3547231
Molecular FormulaC22H28ClFN4O
Molecular Weight418.94 g/mol
Exact Mass418.19
IUPAC Name3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)CCl)CC2)n1
InChIInChI=1S/C22H28ClFN4O/c1-15-19(13-17-6-5-7-18(24)12-17)20(26-16(2)25-15)27-8-10-28(11-9-27)21(29)22(3,4)14-23/h5-7,12H,8-11,13-14H2,1-4H3
InChIKeyOYYAYSJRVZPRTP-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 3547231) is 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)C(C)(C)CCl)CC2)n1.
What is the InChIKey of 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OYYAYSJRVZPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O/c1-15-19(13-17-6-5-7-18(24)12-17)20(26-16(2)25-15)27-8-10-28(11-9-27)21(29)22(3,4)14-23/h5-7,12H,8-11,13-14H2,1-4H3.
What are the key properties of 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 418.94 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3547231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).