tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate

C25H30N4O3 — CID 166357526

IUPACtert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CNc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-23(30)18-9-6-8-17(14-18)15-27-24-28-21-12-5-4-11-20(21)22(29-24)26-16-19-10-7-13-31-19/h4-6,8-9,11-12,14,19H,7,10,13,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyMFGBQGVUUCCSTE-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.79
Rot. Bonds7

About tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate

tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate (PubChem CID 166357526) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate
PubChem CID166357526
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nametert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(CNc2nc(NCC3CCCO3)c3ccccc3n2)c1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-23(30)18-9-6-8-17(14-18)15-27-24-28-21-12-5-4-11-20(21)22(29-24)26-16-19-10-7-13-31-19/h4-6,8-9,11-12,14,19H,7,10,13,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyMFGBQGVUUCCSTE-UHFFFAOYSA-N
XLogP4.79
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine;hydrochloride
CID 2951909
2-N-(4-chloro-2-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729091
2-N-(3-chloro-4-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729090
2-N-(2-fluorophenyl)-4-N-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-diamine
CID 705353
2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 731357
2-(3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 1318726
4-[2-(oxolan-2-yl)ethylamino]quinazoline-2-carboxylic acid
CID 62405853
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912591
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
6-methyl-2-N-[(3-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912410
N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]sulfanylacetamide
CID 119103714
2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 715619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate (CID 166357526) is tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate is CC(C)(C)OC(=O)c1cccc(CNc2nc(NCC3CCCO3)c3ccccc3n2)c1.
What is the InChIKey of tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate?
The InChIKey is MFGBQGVUUCCSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2,3)32-23(30)18-9-6-8-17(14-18)15-27-24-28-21-12-5-4-11-20(21)22(29-24)26-16-19-10-7-13-31-19/h4-6,8-9,11-12,14,19H,7,10,13,15-16H2,1-3H3,(H2,26,27,28,29).
What are the key properties of tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate?
tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate has a molecular weight of 434.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[4-(oxolan-2-ylmethylamino)quinazolin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 166357526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).