N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide

C21H27N5O3 — CID 126803903

IUPACN-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](CO)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-15(2)20(28)23-17(14-27)21(29)26-12-10-25(11-13-26)18-8-9-22-19(24-18)16-6-4-3-5-7-16/h3-9,15,17,27H,10-14H2,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyRLJDOWKLZUSCNN-KRWDZBQOSA-N
MW397.48 g/mol
LogP0.93
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide

N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide (PubChem CID 126803903) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
PubChem CID126803903
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](CO)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H27N5O3/c1-15(2)20(28)23-17(14-27)21(29)26-12-10-25(11-13-26)18-8-9-22-19(24-18)16-6-4-3-5-7-16/h3-9,15,17,27H,10-14H2,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyRLJDOWKLZUSCNN-KRWDZBQOSA-N
XLogP0.93
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
N-[1-cyclopentyl-2-oxo-2-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethyl]acetamide
CID 56537176
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
1-ethyl-3-[2-methyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]urea
CID 75463875
[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide (CID 126803903) is N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](CO)C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide?
The InChIKey is RLJDOWKLZUSCNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(2)20(28)23-17(14-27)21(29)26-12-10-25(11-13-26)18-8-9-22-19(24-18)16-6-4-3-5-7-16/h3-9,15,17,27H,10-14H2,1-2H3,(H,23,28)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide?
N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide has a molecular weight of 397.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 126803903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).