2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C27H33N5O6 — CID 135476410

IUPAC2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(CCC(C)C)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C27H33N5O6/c1-15(2)7-8-32(13-24-28-18-11-22(37-5)20(35-3)9-16(18)26(33)30-24)14-25-29-19-12-23(38-6)21(36-4)10-17(19)27(34)31-25/h9-12,15H,7-8,13-14H2,1-6H3,(H,28,30,33)(H,29,31,34)
InChIKeyVDDCWANNWWBZJH-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.24
Rot. Bonds11

About 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135476410) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135476410
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Name2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN(CCC(C)C)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C27H33N5O6/c1-15(2)7-8-32(13-24-28-18-11-22(37-5)20(35-3)9-16(18)26(33)30-24)14-25-29-19-12-23(38-6)21(36-4)10-17(19)27(34)31-25/h9-12,15H,7-8,13-14H2,1-6H3,(H,28,30,33)(H,29,31,34)
InChIKeyVDDCWANNWWBZJH-UHFFFAOYSA-N
XLogP3.24
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135476410) is 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN(CCC(C)C)Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is VDDCWANNWWBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-15(2)7-8-32(13-24-28-18-11-22(37-5)20(35-3)9-16(18)26(33)30-24)14-25-29-19-12-23(38-6)21(36-4)10-17(19)27(34)31-25/h9-12,15H,7-8,13-14H2,1-6H3,(H,28,30,33)(H,29,31,34).
What are the key properties of 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 523.59 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-(3-methylbutyl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135476410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).