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

C12H14ClN5O — CID 175337215

IUPAC4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESCC1CN(c2ncc(C#N)cn2)CC(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
InChIKeyJVCPOQDSNMANEP-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.61
Rot. Bonds1

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

4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (PubChem CID 175337215) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
PubChem CID175337215
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride
SMILESCC1CN(c2ncc(C#N)cn2)CC(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
InChIKeyJVCPOQDSNMANEP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The IUPAC name of 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride (CID 175337215) is 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride.
What is the SMILES notation for 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The canonical SMILES for 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is CC1CN(c2ncc(C#N)cn2)CC(C)N1C(=O)Cl.
What is the InChIKey of 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
The InChIKey is JVCPOQDSNMANEP-UHFFFAOYSA-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.
What are the key properties of 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride?
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 4-(5-cyanopyrimidin-2-yl)-2,6-dimethylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 175337215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).