4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one

C21H22N8O — CID 164631997

IUPAC4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one
SMILESC[C@H]1CN(Cc2cc(=O)[nH]c(-c3ccccc3)n2)CCN1c1nccn2cnnc12
InChIInChI=1S/C21H22N8O/c1-15-12-27(9-10-29(15)20-21-26-23-14-28(21)8-7-22-20)13-17-11-18(30)25-19(24-17)16-5-3-2-4-6-16/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,30)/t15-/m0/s1
InChIKeyPTWFOQZWJPTNBV-HNNXBMFYSA-N
MW402.46 g/mol
LogP1.59
Rot. Bonds4

About 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one

4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 164631997) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID164631997
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one
SMILESC[C@H]1CN(Cc2cc(=O)[nH]c(-c3ccccc3)n2)CCN1c1nccn2cnnc12
InChIInChI=1S/C21H22N8O/c1-15-12-27(9-10-29(15)20-21-26-23-14-28(21)8-7-22-20)13-17-11-18(30)25-19(24-17)16-5-3-2-4-6-16/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,30)/t15-/m0/s1
InChIKeyPTWFOQZWJPTNBV-HNNXBMFYSA-N
XLogP1.59
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

8-[(2R)-2-methyl-4-(3-phenylpropyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 97094551
4-[[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 71911861
2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 136921562
[4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-2-yl]methanamine
CID 80506375
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
1-(4-methoxyphenyl)-2-methyl-4-[(2-phenyl-1H-imidazol-5-yl)methyl]piperazine
CID 10237133
3-fluoro-4-[[5-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzonitrile
CID 172903383
4-[[4-(aminomethyl)piperidin-1-yl]methyl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 164663606
3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 146141686
N-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-amine
CID 171326342
2-pyridin-2-yl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136765795
5-methyl-1-phenyl-3-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pyrrolidin-2-one
CID 84585138

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one (CID 164631997) is 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one is C[C@H]1CN(Cc2cc(=O)[nH]c(-c3ccccc3)n2)CCN1c1nccn2cnnc12.
What is the InChIKey of 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is PTWFOQZWJPTNBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-15-12-27(9-10-29(15)20-21-26-23-14-28(21)8-7-22-20)13-17-11-18(30)25-19(24-17)16-5-3-2-4-6-16/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,24,25,30)/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one?
4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 402.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]methyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 164631997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).