1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one

C25H29N5O — CID 121031763

IUPAC1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(C)cc(Nc3ccccc3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H29N5O/c1-3-22(20-10-6-4-7-11-20)24(31)29-14-16-30(17-15-29)25-26-19(2)18-23(28-25)27-21-12-8-5-9-13-21/h4-13,18,22H,3,14-17H2,1-2H3,(H,26,27,28)
InChIKeyJIFMMPHVHKUQEC-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.37
Rot. Bonds6

About 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one

1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 121031763) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID121031763
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(C)cc(Nc3ccccc3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H29N5O/c1-3-22(20-10-6-4-7-11-20)24(31)29-14-16-30(17-15-29)25-26-19(2)18-23(28-25)27-21-12-8-5-9-13-21/h4-13,18,22H,3,14-17H2,1-2H3,(H,26,27,28)
InChIKeyJIFMMPHVHKUQEC-UHFFFAOYSA-N
XLogP4.37
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 41129335
4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031877
2-(4-ethylsulfonylpiperazin-1-yl)-6-methyl-N-phenylpyrimidin-4-amine
CID 53093475
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
1-[4-[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915036
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
1-[4-[4-methyl-6-(3-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915025
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 27505671
1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-phenoxyethanone
CID 18566510
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 121031763) is 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2nc(C)cc(Nc3ccccc3)n2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is JIFMMPHVHKUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-3-22(20-10-6-4-7-11-20)24(31)29-14-16-30(17-15-29)25-26-19(2)18-23(28-25)27-21-12-8-5-9-13-21/h4-13,18,22H,3,14-17H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 121031763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).