(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one

C26H31N5O — CID 41129335

IUPAC(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(C)cc(Nc3ccc(C)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H31N5O/c1-4-23(21-8-6-5-7-9-21)25(32)30-14-16-31(17-15-30)26-27-20(3)18-24(29-26)28-22-12-10-19(2)11-13-22/h5-13,18,23H,4,14-17H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyPJYMGCJCCNVDNN-QHCPKHFHSA-N
MW429.57 g/mol
LogP4.68
Rot. Bonds6

About (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 41129335) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID41129335
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(C)cc(Nc3ccc(C)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H31N5O/c1-4-23(21-8-6-5-7-9-21)25(32)30-14-16-31(17-15-30)26-27-20(3)18-24(29-26)28-22-12-10-19(2)11-13-22/h5-13,18,23H,4,14-17H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyPJYMGCJCCNVDNN-QHCPKHFHSA-N
XLogP4.68
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 41129335) is (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc(C)cc(Nc3ccc(C)cc3)n2)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is PJYMGCJCCNVDNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-23(21-8-6-5-7-9-21)25(32)30-14-16-31(17-15-30)26-27-20(3)18-24(29-26)28-22-12-10-19(2)11-13-22/h5-13,18,23H,4,14-17H2,1-3H3,(H,27,28,29)/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 429.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 41129335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).