(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one

C15H21N7O — CID 95137914

IUPAC(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1
InChIInChI=1S/C15H21N7O/c1-12(2)13(22-11-16-10-19-22)14(23)20-6-8-21(9-7-20)15-17-4-3-5-18-15/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyNQVMOWASMSGZCS-ZDUSSCGKSA-N
MW315.38 g/mol
LogP0.61
Rot. Bonds4

About (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one

(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95137914) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95137914
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC(C)[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1
InChIInChI=1S/C15H21N7O/c1-12(2)13(22-11-16-10-19-22)14(23)20-6-8-21(9-7-20)15-17-4-3-5-18-15/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyNQVMOWASMSGZCS-ZDUSSCGKSA-N
XLogP0.61
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
(2R)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95342467
(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95342466
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 43650100
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(2R)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044311
2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 47986482
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 102428225
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 36991296
(2R)-2-(4-bromo-5-methylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51390538

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one (CID 95137914) is (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one is CC(C)[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1.
What is the InChIKey of (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is NQVMOWASMSGZCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N7O/c1-12(2)13(22-11-16-10-19-22)14(23)20-6-8-21(9-7-20)15-17-4-3-5-18-15/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one?
(2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 315.38 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95137914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).