N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide

C21H21BrN4O — CID 44564166

IUPACN-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1
InChIInChI=1S/C21H21BrN4O/c1-4-21(27)25-16-7-8-19-17(11-16)20(24-13-23-19)10-14-5-6-15(12-26(2)3)18(22)9-14/h4-9,11,13H,1,10,12H2,2-3H3,(H,25,27)
InChIKeyDXKKNABDERUMNX-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide

N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564166) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564166
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC NameN-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1
InChIInChI=1S/C21H21BrN4O/c1-4-21(27)25-16-7-8-19-17(11-16)20(24-13-23-19)10-14-5-6-15(12-26(2)3)18(22)9-14/h4-9,11,13H,1,10,12H2,2-3H3,(H,25,27)
InChIKeyDXKKNABDERUMNX-UHFFFAOYSA-N
XLogP4.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide (CID 44564166) is N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1.
What is the InChIKey of N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is DXKKNABDERUMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-4-21(27)25-16-7-8-19-17(11-16)20(24-13-23-19)10-14-5-6-15(12-26(2)3)18(22)9-14/h4-9,11,13H,1,10,12H2,2-3H3,(H,25,27).
What are the key properties of N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 425.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).