1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

C17H23N5 — CID 58638812

IUPAC1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(/N=C(/N)Nc2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C17H23N5/c1-11-9-12(2)20-16(19-11)22-15(18)21-14-8-6-7-13(10-14)17(3,4)5/h6-10H,1-5H3,(H3,18,19,20,21,22)
InChIKeyOQBHUVXVUXTLGT-UHFFFAOYSA-N
MW297.41 g/mol
LogP3.45
Rot. Bonds2

About 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine

1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (PubChem CID 58638812) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
PubChem CID58638812
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
SMILESCc1cc(C)nc(/N=C(/N)Nc2cccc(C(C)(C)C)c2)n1
InChIInChI=1S/C17H23N5/c1-11-9-12(2)20-16(19-11)22-15(18)21-14-8-6-7-13(10-14)17(3,4)5/h6-10H,1-5H3,(H3,18,19,20,21,22)
InChIKeyOQBHUVXVUXTLGT-UHFFFAOYSA-N
XLogP3.45
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.45
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-methylphenyl)guanidine
CID 2864540
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-ethylphenyl)guanidine
CID 2886994
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-sulfamoylphenyl)guanidine
CID 2873992
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
1-(3-benzylphenyl)-2-(4-methoxy-6-methylpyrimidin-2-yl)guanidine
CID 58638846
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
CID 135461570
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-methoxy-4-phenylphenyl)guanidine
CID 11537543
O-methyl N-(3-tert-butylphenyl)carbamothioate
CID 4091377
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)guanidine;hydrochloride
CID 171152064
2-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]-1-(3-nitrophenyl)guanidine
CID 75043234
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The IUPAC name of 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine (CID 58638812) is 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The canonical SMILES for 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is Cc1cc(C)nc(/N=C(/N)Nc2cccc(C(C)(C)C)c2)n1.
What is the InChIKey of 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
The InChIKey is OQBHUVXVUXTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-11-9-12(2)20-16(19-11)22-15(18)21-14-8-6-7-13(10-14)17(3,4)5/h6-10H,1-5H3,(H3,18,19,20,21,22).
What are the key properties of 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine?
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine has a molecular weight of 297.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine is sourced from PubChem (CID 58638812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).