1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine

C17H19ClN6 — CID 44522405

IUPAC1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine
SMILESCc1cc(N2CC=CCC2)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN6/c1-12-11-15(24-9-3-2-4-10-24)22-17(20-12)23-16(19)21-14-7-5-13(18)6-8-14/h2-3,5-8,11H,4,9-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyWTTXLJNICIHYSJ-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine

1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine (PubChem CID 44522405) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine
PubChem CID44522405
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine
SMILESCc1cc(N2CC=CCC2)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN6/c1-12-11-15(24-9-3-2-4-10-24)22-17(20-12)23-16(19)21-14-7-5-13(18)6-8-14/h2-3,5-8,11H,4,9-10H2,1H3,(H3,19,20,21,22,23)
InChIKeyWTTXLJNICIHYSJ-UHFFFAOYSA-N
XLogP3.26
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine (CID 44522405) is 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine is Cc1cc(N2CC=CCC2)nc(/N=C(\N)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine?
The InChIKey is WTTXLJNICIHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-12-11-15(24-9-3-2-4-10-24)22-17(20-12)23-16(19)21-14-7-5-13(18)6-8-14/h2-3,5-8,11H,4,9-10H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine?
1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine has a molecular weight of 342.83 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(3,6-dihydro-2H-pyridin-1-yl)-6-methylpyrimidin-2-yl]guanidine is sourced from PubChem (CID 44522405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).