6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide

C13H12Cl2N6 — CID 89400250

IUPAC6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide
SMILESC=NN(C)/N=C(\N)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C13H12Cl2N6/c1-17-21(2)20-13(16)12-6-11(18-7-19-12)8-3-4-9(14)10(15)5-8/h3-7H,1H2,2H3,(H2,16,20)
InChIKeyRBVUQWVMJHEJND-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.62
Rot. Bonds4

About 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide

6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide (PubChem CID 89400250) has the molecular formula C13H12Cl2N6 and a molecular weight of 323.19 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide
PubChem CID89400250
Molecular FormulaC13H12Cl2N6
Molecular Weight323.19 g/mol
Exact Mass322.05
IUPAC Name6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide
SMILESC=NN(C)/N=C(\N)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C13H12Cl2N6/c1-17-21(2)20-13(16)12-6-11(18-7-19-12)8-3-4-9(14)10(15)5-8/h3-7H,1H2,2H3,(H2,16,20)
InChIKeyRBVUQWVMJHEJND-UHFFFAOYSA-N
XLogP2.62
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide?
The IUPAC name of 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide (CID 89400250) is 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide?
The canonical SMILES for 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide is C=NN(C)/N=C(\N)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide?
The InChIKey is RBVUQWVMJHEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N6/c1-17-21(2)20-13(16)12-6-11(18-7-19-12)8-3-4-9(14)10(15)5-8/h3-7H,1H2,2H3,(H2,16,20).
What are the key properties of 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide?
6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide has a molecular weight of 323.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-N'-[methyl-(methylideneamino)amino]pyrimidine-4-carboximidamide is sourced from PubChem (CID 89400250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).