N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride

C10H12Cl2N6 — CID 15783017

IUPACN'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/c1nc(N(C)C)nc(Cl)c1C#N
InChIInChI=1S/C10H12Cl2N6/c1-17(2)9(12)15-8-6(5-13)7(11)14-10(16-8)18(3)4/h1-4H3/b15-9+
InChIKeyITWNAJBEZOIUGK-OQLLNIDSSA-N
MW287.15 g/mol
LogP1.86
Rot. Bonds2

About N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride

N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride (PubChem CID 15783017) has the molecular formula C10H12Cl2N6 and a molecular weight of 287.15 g/mol. Its IUPAC name is N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride.

Molecular Properties

Compound NameN'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride
PubChem CID15783017
Molecular FormulaC10H12Cl2N6
Molecular Weight287.15 g/mol
Exact Mass286.05
IUPAC NameN'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/c1nc(N(C)C)nc(Cl)c1C#N
InChIInChI=1S/C10H12Cl2N6/c1-17(2)9(12)15-8-6(5-13)7(11)14-10(16-8)18(3)4/h1-4H3/b15-9+
InChIKeyITWNAJBEZOIUGK-OQLLNIDSSA-N
XLogP1.86
TPSA68.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,6-Dichloropyrimidine-5-carbonitrile
CID 599371
4-Amino-6-chloropyrimidine-5-carbonitrile
CID 12278262
4,6-Dichloro-N,N,5-trimethylpyrimidin-2-amine
CID 12331517
4,6-Dichloro-2-methylpyrimidine-5-carbonitrile
CID 45036993
2-[6-Chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-1,1-dimethylguanidine
CID 15828716
2,4-Diamino-6-chloropyrimidine-5-carbonitrile
CID 86708021
2-Amino-4-chloro-6-(methylamino)pyrimidine-5-carbonitrile
CID 129930588
N'-[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 163243136
N'-[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 163243419
N'-[4,6-dichloro-5-(difluoromethyl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 163246905
N'-[4,6-dichloro-5-(difluoromethyl)pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 163247767
2-Tert-butyl-4,6-dichloro-5-methylpyrimidine
CID 824660

Frequently Asked Questions

What is the IUPAC name of N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride?
The IUPAC name of N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride (CID 15783017) is N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride.
What is the SMILES notation for N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride?
The canonical SMILES for N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride is CN(C)/C(Cl)=N/c1nc(N(C)C)nc(Cl)c1C#N.
What is the InChIKey of N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride?
The InChIKey is ITWNAJBEZOIUGK-OQLLNIDSSA-N. The full InChI is InChI=1S/C10H12Cl2N6/c1-17(2)9(12)15-8-6(5-13)7(11)14-10(16-8)18(3)4/h1-4H3/b15-9+.
What are the key properties of N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride?
N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride has a molecular weight of 287.15 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-chloro-5-cyano-2-(dimethylamino)pyrimidin-4-yl]-N,N-dimethylcarbamimidoyl chloride is sourced from PubChem (CID 15783017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).