4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one

C12H15Cl2N3O — CID 63595115

IUPAC4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2N3O/c1-12(2)11(18)15-5-6-17(12)7-9-8(13)3-4-10(14)16-9/h3-4H,5-7H2,1-2H3,(H,15,18)
InChIKeyRLHXGSGCQIIRRP-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.10
Rot. Bonds2

About 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one

4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63595115) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
PubChem CID63595115
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1nc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2N3O/c1-12(2)11(18)15-5-6-17(12)7-9-8(13)3-4-10(14)16-9/h3-4H,5-7H2,1-2H3,(H,15,18)
InChIKeyRLHXGSGCQIIRRP-UHFFFAOYSA-N
XLogP2.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 63595615
4-[(4-amino-6-methylpyrimidin-2-yl)methyl]-3,3-dimethylpiperazin-2-one
CID 80657377
4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-3,3-dimethylpiperazin-2-one
CID 102662978
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 63606160
4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126770287
(3R)-1-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975594
4-(6-chloro-2-pyridinyl)-3,3-dimethylpiperazin-2-one
CID 63607835
4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 54773617
3,3-dimethyl-4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methyl]piperazin-2-one
CID 80657652
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606819
4-[(3-bromophenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63607709

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one (CID 63595115) is 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1nc(Cl)ccc1Cl.
What is the InChIKey of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RLHXGSGCQIIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-12(2)11(18)15-5-6-17(12)7-9-8(13)3-4-10(14)16-9/h3-4H,5-7H2,1-2H3,(H,15,18).
What are the key properties of 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one?
4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 288.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloro-2-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63595115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).