3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile

C18H25BrN6 — CID 146027026

IUPAC3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile
SMILESCN(C)CCCN(C)c1nc(N(C)CCC#N)c2cc(Br)ccc2n1
InChIInChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
InChIKeyYQHWFKUKSRPCIG-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.13
Rot. Bonds8

About 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile

3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile (PubChem CID 146027026) has the molecular formula C18H25BrN6 and a molecular weight of 405.34 g/mol. Its IUPAC name is 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile
PubChem CID146027026
Molecular FormulaC18H25BrN6
Molecular Weight405.34 g/mol
Exact Mass404.13
IUPAC Name3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile
SMILESCN(C)CCCN(C)c1nc(N(C)CCC#N)c2cc(Br)ccc2n1
InChIInChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3
InChIKeyYQHWFKUKSRPCIG-UHFFFAOYSA-N
XLogP3.13
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile (CID 146027026) is 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile is CN(C)CCCN(C)c1nc(N(C)CCC#N)c2cc(Br)ccc2n1.
What is the InChIKey of 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile?
The InChIKey is YQHWFKUKSRPCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3.
What are the key properties of 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile?
3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile has a molecular weight of 405.34 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-2-[3-(dimethylamino)propyl-methylamino]quinazolin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 146027026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).