[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide

C12H12ClN5O — CID 10967824

IUPAC[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
SMILESCN1CCN(Cc2ccc(Cl)nc2)/C(=N/C#N)C1=O
InChIInChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+
InChIKeyGWNHITXDNISDIP-LFIBNONCSA-N
MW277.72 g/mol
LogP0.89
Rot. Bonds2

About [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide

[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide (PubChem CID 10967824) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
PubChem CID10967824
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide
SMILESCN1CCN(Cc2ccc(Cl)nc2)/C(=N/C#N)C1=O
InChIInChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+
InChIKeyGWNHITXDNISDIP-LFIBNONCSA-N
XLogP0.89
TPSA72.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]amino]-oxidoazanium
CID 142067628
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
CID 174731566
[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
CID 20748452
2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-diethoxyphosphorylacetonitrile
CID 25001984
[1-[(6-chloro-3-pyridinyl)methyl]pyrimidin-2-ylidene]cyanamide
CID 14279659
1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
CID 123438062
ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528

Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide (CID 10967824) is [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide is CN1CCN(Cc2ccc(Cl)nc2)/C(=N/C#N)C1=O.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide?
The InChIKey is GWNHITXDNISDIP-LFIBNONCSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-17-4-5-18(11(12(17)19)16-8-14)7-9-2-3-10(13)15-6-9/h2-3,6H,4-5,7H2,1H3/b16-11+.
What are the key properties of [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide?
[1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide has a molecular weight of 277.72 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-oxopiperazin-2-ylidene]cyanamide is sourced from PubChem (CID 10967824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).