N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide

C20H22BrN5O — CID 44629538

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C20H22BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyQKNUBNZRMFTLIJ-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.42
Rot. Bonds7

About N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 44629538) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
PubChem CID44629538
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C20H22BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,27)(H,22,23,25)
InChIKeyQKNUBNZRMFTLIJ-UHFFFAOYSA-N
XLogP4.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-7-isothiocyanatoheptanamide
CID 127045031
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
CID 44564192
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
CID 88567720
CID 88567720
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 5329082

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide (CID 44629538) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide?
The InChIKey is QKNUBNZRMFTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 428.33 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 44629538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).