2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C25H33N3O3 — CID 135848624

IUPAC2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CNC(c3ccc(C(C)(C)C)cc3)C(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C25H33N3O3/c1-15(2)23(16-8-10-17(11-9-16)25(3,4)5)26-14-22-27-19-13-21(31-7)20(30-6)12-18(19)24(29)28-22/h8-13,15,23,26H,14H2,1-7H3,(H,27,28,29)
InChIKeyZXIRMFOLJAYVGS-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.72
Rot. Bonds7

About 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135848624) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135848624
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CNC(c3ccc(C(C)(C)C)cc3)C(C)C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C25H33N3O3/c1-15(2)23(16-8-10-17(11-9-16)25(3,4)5)26-14-22-27-19-13-21(31-7)20(30-6)12-18(19)24(29)28-22/h8-13,15,23,26H,14H2,1-7H3,(H,27,28,29)
InChIKeyZXIRMFOLJAYVGS-UHFFFAOYSA-N
XLogP4.72
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135848624) is 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CNC(c3ccc(C(C)(C)C)cc3)C(C)C)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is ZXIRMFOLJAYVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-15(2)23(16-8-10-17(11-9-16)25(3,4)5)26-14-22-27-19-13-21(31-7)20(30-6)12-18(19)24(29)28-22/h8-13,15,23,26H,14H2,1-7H3,(H,27,28,29).
What are the key properties of 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135848624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).