4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide

C17H21ClN6 — CID 17017766

IUPAC4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
SMILESCc1cc(C)nc(/N=C(/N)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H21ClN6/c1-12-11-13(2)21-17(20-12)22-16(19)24-9-7-23(8-10-24)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,22)
InChIKeyDGUSTVDNIPTIPJ-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide (PubChem CID 17017766) has the molecular formula C17H21ClN6 and a molecular weight of 344.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
PubChem CID17017766
Molecular FormulaC17H21ClN6
Molecular Weight344.85 g/mol
Exact Mass344.15
IUPAC Name4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
SMILESCc1cc(C)nc(/N=C(/N)N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H21ClN6/c1-12-11-13(2)21-17(20-12)22-16(19)24-9-7-23(8-10-24)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,22)
InChIKeyDGUSTVDNIPTIPJ-UHFFFAOYSA-N
XLogP2.52
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide
CID 17017767
1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
CID 135771565
N'-(4-chloro-6-methylpyrimidin-2-yl)pyrrolidine-1-carboximidamide
CID 43827118
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-(2-ethyl-2-hydroxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 111089094
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(4-fluorophenyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771533
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
4-(4-chlorophenyl)-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111817237
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111030905

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide (CID 17017766) is 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide is Cc1cc(C)nc(/N=C(/N)N2CCN(c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide?
The InChIKey is DGUSTVDNIPTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6/c1-12-11-13(2)21-17(20-12)22-16(19)24-9-7-23(8-10-24)15-5-3-14(18)4-6-15/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide has a molecular weight of 344.85 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 17017766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).