2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C24H25ClFN5O — CID 122348491

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4c(F)cccc4Cl)CC3)n2)cc1
InChIInChI=1S/C24H25ClFN5O/c1-16-6-8-18(9-7-16)28-24-27-17(2)14-22(29-24)30-10-12-31(13-11-30)23(32)15-19-20(25)4-3-5-21(19)26/h3-9,14H,10-13,15H2,1-2H3,(H,27,28,29)
InChIKeyDUJKYKWWTUEOHJ-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.52
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122348491) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122348491
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4c(F)cccc4Cl)CC3)n2)cc1
InChIInChI=1S/C24H25ClFN5O/c1-16-6-8-18(9-7-16)28-24-27-17(2)14-22(29-24)30-10-12-31(13-11-30)23(32)15-19-20(25)4-3-5-21(19)26/h3-9,14H,10-13,15H2,1-2H3,(H,27,28,29)
InChIKeyDUJKYKWWTUEOHJ-UHFFFAOYSA-N
XLogP4.52
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047748
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047759

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122348491) is 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4c(F)cccc4Cl)CC3)n2)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DUJKYKWWTUEOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-16-6-8-18(9-7-16)28-24-27-17(2)14-22(29-24)30-10-12-31(13-11-30)23(32)15-19-20(25)4-3-5-21(19)26/h3-9,14H,10-13,15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 453.95 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).