(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride

C12H14ClN5O — CID 166071509

IUPAC(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClN5O/c1-8-6-17(7-9(2)18(8)11(13)19)12-15-4-10(3-14)5-16-12/h4-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyJVCPOQDSNMANEP-DTORHVGOSA-N
MW279.73 g/mol
LogP1.61
Rot. Bonds1

About (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride

(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (PubChem CID 166071509) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
PubChem CID166071509
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClN5O/c1-8-6-17(7-9(2)18(8)11(13)19)12-15-4-10(3-14)5-16-12/h4-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyJVCPOQDSNMANEP-DTORHVGOSA-N
XLogP1.61
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 175337215
(2S,6R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
CID 167450297
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(2-trimethylsilylethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370380
(2R,6S)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethyl-N-[2-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethyl]piperazine-1-carboxamide
CID 162370282
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
(2R,6S)-4-[5-(difluoromethyl)pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154808
(2S,6R)-4-(5-cyclopropylpyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170155927
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
CID 162370290
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 170155745
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
6-(3,4-dimethylpyrrolidine-1-carbonyl)pyridine-3-carbonitrile
CID 79036597

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The IUPAC name of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (CID 166071509) is (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.
What is the SMILES notation for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The canonical SMILES for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is C[C@@H]1CN(c2ncc(C#N)cn2)C[C@H](C)N1C(=O)Cl.
What is the InChIKey of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The InChIKey is JVCPOQDSNMANEP-DTORHVGOSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8-6-17(7-9(2)18(8)11(13)19)12-15-4-10(3-14)5-16-12/h4-5,8-9H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride has a molecular weight of 279.73 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 166071509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).