2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one

C23H30N4O3 — CID 135507489

IUPAC2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
SMILESCOc1cc2nc(N(C)Cc3cccc(C(C)N(C)C)c3)[nH]c(=O)c2c(C)c1OC
InChIInChI=1S/C23H30N4O3/c1-14-20-18(12-19(29-6)21(14)30-7)24-23(25-22(20)28)27(5)13-16-9-8-10-17(11-16)15(2)26(3)4/h8-12,15H,13H2,1-7H3,(H,24,25,28)
InChIKeyNPSZCZGUYGRZGI-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.51
Rot. Bonds7

About 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one

2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one (PubChem CID 135507489) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
PubChem CID135507489
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one
SMILESCOc1cc2nc(N(C)Cc3cccc(C(C)N(C)C)c3)[nH]c(=O)c2c(C)c1OC
InChIInChI=1S/C23H30N4O3/c1-14-20-18(12-19(29-6)21(14)30-7)24-23(25-22(20)28)27(5)13-16-9-8-10-17(11-16)15(2)26(3)4/h8-12,15H,13H2,1-7H3,(H,24,25,28)
InChIKeyNPSZCZGUYGRZGI-UHFFFAOYSA-N
XLogP3.51
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one (CID 135507489) is 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one is COc1cc2nc(N(C)Cc3cccc(C(C)N(C)C)c3)[nH]c(=O)c2c(C)c1OC.
What is the InChIKey of 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
The InChIKey is NPSZCZGUYGRZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-14-20-18(12-19(29-6)21(14)30-7)24-23(25-22(20)28)27(5)13-16-9-8-10-17(11-16)15(2)26(3)4/h8-12,15H,13H2,1-7H3,(H,24,25,28).
What are the key properties of 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one?
2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one has a molecular weight of 410.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(dimethylamino)ethyl]phenyl]methyl-methylamino]-6,7-dimethoxy-5-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135507489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).