(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

C23H24FN5O — CID 53047662

IUPAC(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(F)c4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyGJDQCIXILJUCOF-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.94
Rot. Bonds4

About (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 53047662) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID53047662
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(F)c4)CC3)n2)cc1
InChIInChI=1S/C23H24FN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyGJDQCIXILJUCOF-UHFFFAOYSA-N
XLogP3.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
2-(2-chloro-6-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348491
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348487
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 53047662) is (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4cccc(F)c4)CC3)n2)cc1.
What is the InChIKey of (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is GJDQCIXILJUCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-16-6-8-20(9-7-16)26-23-25-17(2)14-21(27-23)28-10-12-29(13-11-28)22(30)18-4-3-5-19(24)15-18/h3-9,14-15H,10-13H2,1-2H3,(H,25,26,27).
What are the key properties of (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 405.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 53047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).