1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

C18H25N5 — CID 11638181

IUPAC1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCCCCc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C18H25N5/c1-5-6-7-15-8-9-16(12(2)10-15)22-17(19)23-18-20-13(3)11-14(4)21-18/h8-11H,5-7H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyXQJNLQWJTJNVRG-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 11638181) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID11638181
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCCCCc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C18H25N5/c1-5-6-7-15-8-9-16(12(2)10-15)22-17(19)23-18-20-13(3)11-14(4)21-18/h8-11H,5-7H2,1-4H3,(H3,19,20,21,22,23)
InChIKeyXQJNLQWJTJNVRG-UHFFFAOYSA-N
XLogP3.80
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-ethylphenyl)guanidine
CID 2886994
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-propoxyphenyl)guanidine
CID 2268324
N-(4-butyl-2-methylphenyl)-2-methylpropanamide
CID 86731579
2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168606487
1-[4-(2-aminoethyl)-2-methylphenyl]-2-ethylguanidine;dihydrochloride
CID 18622046
1-(4-bromonaphthalen-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11545176
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
1,1-dibutyl-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 2967657
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
N-(4-butyl-2-methylphenyl)morpholine-4-carbothioamide
CID 3869336
2-(4-butylphenyl)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78859538

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 11638181) is 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is CCCCc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)c(C)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is XQJNLQWJTJNVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-5-6-7-15-8-9-16(12(2)10-15)22-17(19)23-18-20-13(3)11-14(4)21-18/h8-11H,5-7H2,1-4H3,(H3,19,20,21,22,23).
What are the key properties of 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 311.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 11638181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).