3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C25H28ClN5O — CID 122348742

IUPAC3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)CCc4cccc(Cl)c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H28ClN5O/c1-18-6-9-22(10-7-18)29-23-17-24(28-19(2)27-23)30-12-14-31(15-13-30)25(32)11-8-20-4-3-5-21(26)16-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,27,28,29)
InChIKeyJHHRUKGZEYKNQX-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.77
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 122348742) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID122348742
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)CCc4cccc(Cl)c4)CC3)nc(C)n2)cc1
InChIInChI=1S/C25H28ClN5O/c1-18-6-9-22(10-7-18)29-23-17-24(28-19(2)27-23)30-12-14-31(15-13-30)25(32)11-8-20-4-3-5-21(26)16-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,27,28,29)
InChIKeyJHHRUKGZEYKNQX-UHFFFAOYSA-N
XLogP4.77
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
3-(3-chlorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]propanamide
CID 122297405
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122346416
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
3-(3-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122351435
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
3-(3-chlorophenyl)-1-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122347171
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 122348742) is 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is Cc1ccc(Nc2cc(N3CCN(C(=O)CCc4cccc(Cl)c4)CC3)nc(C)n2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is JHHRUKGZEYKNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-18-6-9-22(10-7-18)29-23-17-24(28-19(2)27-23)30-12-14-31(15-13-30)25(32)11-8-20-4-3-5-21(26)16-20/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H,27,28,29).
What are the key properties of 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 449.99 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122348742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).