1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

C14H16ClN5O — CID 2905090

IUPAC1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCOc1ccc(Cl)cc1NC(N)=Nc1nc(C)cc(C)n1
InChIInChI=1S/C14H16ClN5O/c1-8-6-9(2)18-14(17-8)20-13(16)19-11-7-10(15)4-5-12(11)21-3/h4-7H,1-3H3,(H3,16,17,18,19,20)
InChIKeyPKPRNQDECQXHQO-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.81
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 2905090) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID2905090
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCOc1ccc(Cl)cc1NC(N)=Nc1nc(C)cc(C)n1
InChIInChI=1S/C14H16ClN5O/c1-8-6-9(2)18-14(17-8)20-13(16)19-11-7-10(15)4-5-12(11)21-3/h4-7H,1-3H3,(H3,16,17,18,19,20)
InChIKeyPKPRNQDECQXHQO-UHFFFAOYSA-N
XLogP2.81
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.81
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-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 2905090) is 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is COc1ccc(Cl)cc1NC(N)=Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is PKPRNQDECQXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-8-6-9(2)18-14(17-8)20-13(16)19-11-7-10(15)4-5-12(11)21-3/h4-7H,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 305.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 2905090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).