[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid

C15H21N7O4 — CID 174218126

IUPAC[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1)NC(=O)O
InChIInChI=1S/C15H21N7O4/c1-11(20-15(24)25)7-19-26-10-13(23)21-2-4-22(5-3-21)14-17-8-12(6-16)9-18-14/h8-9,11,19-20H,2-5,7,10H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyOCXYYCMETMTFDE-NSHDSACASA-N
MW363.38 g/mol
LogP-0.83
Rot. Bonds7

About [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid

[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid (PubChem CID 174218126) has the molecular formula C15H21N7O4 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid
PubChem CID174218126
Molecular FormulaC15H21N7O4
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Name[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1)NC(=O)O
InChIInChI=1S/C15H21N7O4/c1-11(20-15(24)25)7-19-26-10-13(23)21-2-4-22(5-3-21)14-17-8-12(6-16)9-18-14/h8-9,11,19-20H,2-5,7,10H2,1H3,(H,24,25)/t11-/m0/s1
InChIKeyOCXYYCMETMTFDE-NSHDSACASA-N
XLogP-0.83
TPSA143.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
CID 174218118
2-[4-[2-(4,4-dimethylpentylamino)oxyacetyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 170169355
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 70870276
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
6-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56817691
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-propan-2-ylbenzoate
CID 9019880
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79472992
6-[4-(3-hydroxypropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 153358087

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid (CID 174218126) is [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid is C[C@@H](CNOCC(=O)N1CCN(c2ncc(C#N)cn2)CC1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid?
The InChIKey is OCXYYCMETMTFDE-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N7O4/c1-11(20-15(24)25)7-19-26-10-13(23)21-2-4-22(5-3-21)14-17-8-12(6-16)9-18-14/h8-9,11,19-20H,2-5,7,10H2,1H3,(H,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid?
[(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid has a molecular weight of 363.38 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[4-(5-cyanopyrimidin-2-yl)piperazin-1-yl]-2-oxoethoxy]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 174218126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).