2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine

C18H25N5 — CID 58638776

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
SMILESCCCCCc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H25N5/c1-4-5-6-7-15-8-10-16(11-9-15)22-17(19)23-18-20-13(2)12-14(3)21-18/h8-12H,4-7H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyBTQYFLBNXUSJBJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.88
Rot. Bonds6

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

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine (PubChem CID 58638776) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
PubChem CID58638776
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
SMILESCCCCCc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C18H25N5/c1-4-5-6-7-15-8-10-16(11-9-15)22-17(19)23-18-20-13(2)12-14(3)21-18/h8-12H,4-7H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyBTQYFLBNXUSJBJ-UHFFFAOYSA-N
XLogP3.88
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11638181
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-fluoro-4-pentoxyphenyl)guanidine
CID 11551941
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-sulfamoylphenyl)guanidine
CID 2873992
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-ethylphenyl)guanidine
CID 2886994
1,1-dibutyl-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 2967657
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
N'-(4-dodecylphenyl)oxamide
CID 118096540
1-(4-butylphenyl)-2-cyclopropylguanidine
CID 62378914
4-butyl-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 4548878

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine (CID 58638776) is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine is CCCCCc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine?
The InChIKey is BTQYFLBNXUSJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-4-5-6-7-15-8-10-16(11-9-15)22-17(19)23-18-20-13(2)12-14(3)21-18/h8-12H,4-7H2,1-3H3,(H3,19,20,21,22,23).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine?
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine has a molecular weight of 311.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine is sourced from PubChem (CID 58638776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).