[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

C24H36N5O+ — CID 9129754

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H35N5O/c1-18(2)22(19-7-9-20(10-8-19)24(3,4)5)27-17-21(30)28-13-15-29(16-14-28)23-25-11-6-12-26-23/h6-12,18,22,27H,13-17H2,1-5H3/p+1/t22-/m0/s1
InChIKeyCBXSUIFJAOOKQN-QFIPXVFZSA-O
MW410.59 g/mol
LogP2.38
Rot. Bonds6

About [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (PubChem CID 9129754) has the molecular formula C24H36N5O+ and a molecular weight of 410.59 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
PubChem CID9129754
Molecular FormulaC24H36N5O+
Molecular Weight410.59 g/mol
Exact Mass410.29
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H35N5O/c1-18(2)22(19-7-9-20(10-8-19)24(3,4)5)27-17-21(30)28-13-15-29(16-14-28)23-25-11-6-12-26-23/h6-12,18,22,27H,13-17H2,1-5H3/p+1/t22-/m0/s1
InChIKeyCBXSUIFJAOOKQN-QFIPXVFZSA-O
XLogP2.38
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60543582
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8756295
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium (CID 9129754) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is CC(C)[C@H]([NH2+]CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
The InChIKey is CBXSUIFJAOOKQN-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H35N5O/c1-18(2)22(19-7-9-20(10-8-19)24(3,4)5)27-17-21(30)28-13-15-29(16-14-28)23-25-11-6-12-26-23/h6-12,18,22,27H,13-17H2,1-5H3/p+1/t22-/m0/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium has a molecular weight of 410.59 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 9129754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).