2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine

C20H23N5 — CID 71817833

IUPAC2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cccc3c(CN=C(N)N)ncnc23)cc1
InChIInChI=1S/C20H23N5/c1-20(2,3)14-9-7-13(8-10-14)15-5-4-6-16-17(11-23-19(21)22)24-12-25-18(15)16/h4-10,12H,11H2,1-3H3,(H4,21,22,23)
InChIKeyCMOYKDMOEKAUIC-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.37
Rot. Bonds3

About 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine

2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine (PubChem CID 71817833) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine
PubChem CID71817833
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cccc3c(CN=C(N)N)ncnc23)cc1
InChIInChI=1S/C20H23N5/c1-20(2,3)14-9-7-13(8-10-14)15-5-4-6-16-17(11-23-19(21)22)24-12-25-18(15)16/h4-10,12H,11H2,1-3H3,(H4,21,22,23)
InChIKeyCMOYKDMOEKAUIC-UHFFFAOYSA-N
XLogP3.37
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine?
The IUPAC name of 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine (CID 71817833) is 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine?
The canonical SMILES for 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine is CC(C)(C)c1ccc(-c2cccc3c(CN=C(N)N)ncnc23)cc1.
What is the InChIKey of 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine?
The InChIKey is CMOYKDMOEKAUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-20(2,3)14-9-7-13(8-10-14)15-5-4-6-16-17(11-23-19(21)22)24-12-25-18(15)16/h4-10,12H,11H2,1-3H3,(H4,21,22,23).
What are the key properties of 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine?
2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine has a molecular weight of 333.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-tert-butylphenyl)quinazolin-4-yl]methyl]guanidine is sourced from PubChem (CID 71817833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).