1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine

C20H20ClN5O — CID 2886676

IUPAC1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N=C(N)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-11-14(2)24-20(23-13)26-19(22)25-17-7-9-18(10-8-17)27-12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyCEKBJFYATSGZDS-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine

1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 2886676) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID2886676
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(N=C(N)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H20ClN5O/c1-13-11-14(2)24-20(23-13)26-19(22)25-17-7-9-18(10-8-17)27-12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26)
InChIKeyCEKBJFYATSGZDS-UHFFFAOYSA-N
XLogP4.38
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 2886676) is 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine is Cc1cc(C)nc(N=C(N)Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is CEKBJFYATSGZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-11-14(2)24-20(23-13)26-19(22)25-17-7-9-18(10-8-17)27-12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H3,22,23,24,25,26).
What are the key properties of 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 381.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 2886676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).