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

C23H29N3O3 — CID 135427473

IUPAC2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H29N3O3/c1-23(2,3)16-9-7-15(8-10-16)13-26(4)14-21-24-18-12-20(29-6)19(28-5)11-17(18)22(27)25-21/h7-12H,13-14H2,1-6H3,(H,24,25,27)
InChIKeyZMFSVNVHOOMOMM-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.87
Rot. Bonds6

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

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135427473) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135427473
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C23H29N3O3/c1-23(2,3)16-9-7-15(8-10-16)13-26(4)14-21-24-18-12-20(29-6)19(28-5)11-17(18)22(27)25-21/h7-12H,13-14H2,1-6H3,(H,24,25,27)
InChIKeyZMFSVNVHOOMOMM-UHFFFAOYSA-N
XLogP3.87
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135427473) is 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(C)Cc3ccc(C(C)(C)C)cc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is ZMFSVNVHOOMOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)16-9-7-15(8-10-16)13-26(4)14-21-24-18-12-20(29-6)19(28-5)11-17(18)22(27)25-21/h7-12H,13-14H2,1-6H3,(H,24,25,27).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 395.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135427473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).