tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate

C25H31N5O2 — CID 123555753

IUPACtert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/Cc1cccc2c(-c3ccc(C(C)(C)C)cc3)ncnc12
InChIInChI=1S/C25H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)20-19-9-7-8-17(21(19)29-15-28-20)14-27-22(26)30-23(31)32-25(4,5)6/h7-13,15H,14H2,1-6H3,(H3,26,27,30,31)
InChIKeyQTRSKVSPYKPJHV-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate (PubChem CID 123555753) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate
PubChem CID123555753
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Nametert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(N)=N/Cc1cccc2c(-c3ccc(C(C)(C)C)cc3)ncnc12
InChIInChI=1S/C25H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)20-19-9-7-8-17(21(19)29-15-28-20)14-27-22(26)30-23(31)32-25(4,5)6/h7-13,15H,14H2,1-6H3,(H3,26,27,30,31)
InChIKeyQTRSKVSPYKPJHV-UHFFFAOYSA-N
XLogP4.93
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-Butyl-benzyl)-quinazolin-4-yl-amine
CID 44441995
2-[[4-(4-Tert-butylphenyl)quinazolin-8-yl]methyl]guanidine
CID 71657294
N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]ethanimidamide
CID 71657295
[4-(4-Tert-butylphenyl)quinazolin-8-yl]methanamine
CID 71657296
2-[[8-(4-Tert-butylphenyl)quinazolin-4-yl]methyl]guanidine
CID 71817833
US9592235, Example 160
CID 72705111
ethyl N-(4-tert-butyl-5-phenylpyrimidin-2-yl)carbamate
CID 12450619
N-[2-(4-tert-butylphenyl)ethyl]quinazolin-4-amine
CID 86178032
N-[2-(4-tert-butylphenyl)ethyl]-8-fluoroquinazolin-4-amine
CID 19939137
tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]carbamate
CID 71185292
tert-butyl N-[2-(3,5-difluorophenyl)-2-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]carbamate
CID 71185293
tert-butyl N-[6-[3,5-bis(trifluoromethyl)phenyl]-5-methylquinazolin-2-yl]carbamate
CID 88291350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate (CID 123555753) is tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/Cc1cccc2c(-c3ccc(C(C)(C)C)cc3)ncnc12.
What is the InChIKey of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate?
The InChIKey is QTRSKVSPYKPJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-24(2,3)18-12-10-16(11-13-18)20-19-9-7-8-17(21(19)29-15-28-20)14-27-22(26)30-23(31)32-25(4,5)6/h7-13,15H,14H2,1-6H3,(H3,26,27,30,31).
What are the key properties of tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate has a molecular weight of 433.56 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[4-(4-tert-butylphenyl)quinazolin-8-yl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 123555753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).