N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide

C12H15ClN6 — CID 54215814

IUPACN'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=N/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN6/c1-18(2)9-17-12(16-8-14)19(3)7-10-4-5-11(13)15-6-10/h4-6,9H,7H2,1-3H3/b16-12+,17-9?
InChIKeyPZCKCEVLCAJXNZ-HZLPKMJASA-N
MW278.75 g/mol
LogP1.59
Rot. Bonds3

About N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide

N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide (PubChem CID 54215814) has the molecular formula C12H15ClN6 and a molecular weight of 278.75 g/mol. Its IUPAC name is N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
PubChem CID54215814
Molecular FormulaC12H15ClN6
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC NameN'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=N/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C12H15ClN6/c1-18(2)9-17-12(16-8-14)19(3)7-10-4-5-11(13)15-6-10/h4-6,9H,7H2,1-3H3/b16-12+,17-9?
InChIKeyPZCKCEVLCAJXNZ-HZLPKMJASA-N
XLogP1.59
TPSA67.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide
CID 172777210
N'-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-nitroethenyl]-N,N-dimethylmethanimidamide
CID 54359798
3-[(6-chloro-3-pyridinyl)methyl-methylamino]but-2-enenitrile
CID 74600450
(6-chloro-3-pyridinyl)methyl-methylcyanamide
CID 119085201
N-[(6-chloro-3-pyridinyl)methyl]-N-methylprop-1-en-2-amine
CID 89003402
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-(3-fluoropropyl)ethanimidamide
CID 59202006
N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanimidamide
CID 19967186
N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane
CID 88537324
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 60719313
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
[[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-2,2,2-trifluoroethylidene]amino] 1-cyanocyclopropane-1-carboxylate
CID 123839062

Frequently Asked Questions

What is the IUPAC name of N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide (CID 54215814) is N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide is CN(C)C=N/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide?
The InChIKey is PZCKCEVLCAJXNZ-HZLPKMJASA-N. The full InChI is InChI=1S/C12H15ClN6/c1-18(2)9-17-12(16-8-14)19(3)7-10-4-5-11(13)15-6-10/h4-6,9H,7H2,1-3H3/b16-12+,17-9?.
What are the key properties of N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide?
N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide has a molecular weight of 278.75 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidoyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 54215814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).