4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one

C23H22ClN5O — CID 136763766

IUPAC4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C[C@H](NCc2cn[nH]c2-c2ccccc2)c2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C23H22ClN5O/c1-15-27-20(12-22(30)28-15)11-21(16-7-9-19(24)10-8-16)25-13-18-14-26-29-23(18)17-5-3-2-4-6-17/h2-10,12,14,21,25H,11,13H2,1H3,(H,26,29)(H,27,28,30)/t21-/m0/s1
InChIKeyHGTAIBCJMKCIGA-NRFANRHFSA-N
MW419.92 g/mol
LogP4.20
Rot. Bonds7

About 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one

4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136763766) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136763766
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C[C@H](NCc2cn[nH]c2-c2ccccc2)c2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C23H22ClN5O/c1-15-27-20(12-22(30)28-15)11-21(16-7-9-19(24)10-8-16)25-13-18-14-26-29-23(18)17-5-3-2-4-6-17/h2-10,12,14,21,25H,11,13H2,1H3,(H,26,29)(H,27,28,30)/t21-/m0/s1
InChIKeyHGTAIBCJMKCIGA-NRFANRHFSA-N
XLogP4.20
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-amino-2-(4-chlorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894358
2-[(1S)-1-amino-2-(4-chlorophenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136218656
2-[(1R)-2-(4-chlorophenyl)-1-(ethylamino)ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136240945
N-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyanoacrylamide
CID 1004705
3-(4-chlorophenyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973499
N-[(1S)-3-amino-3-oxo-1-phenylpropyl]-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 166206978
3-(4-chlorophenyl)-5-(1H-indazol-5-yl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925581
2-amino-3-(4-chlorophenyl)-5-(1H-indazol-5-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925664
5-(3,4-dichlorophenyl)-3-(1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 74220553
5-(4-chlorophenyl)-3-(1-ethyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 136509837
5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357215
2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 162357227

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one (CID 136763766) is 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C[C@H](NCc2cn[nH]c2-c2ccccc2)c2ccc(Cl)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HGTAIBCJMKCIGA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-15-27-20(12-22(30)28-15)11-21(16-7-9-19(24)10-8-16)25-13-18-14-26-29-23(18)17-5-3-2-4-6-17/h2-10,12,14,21,25H,11,13H2,1H3,(H,26,29)(H,27,28,30)/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one?
4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 419.92 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chlorophenyl)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).