2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C45H59BBr2N16O6 — CID 165058309

IUPAC2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCCO.Nc1nc(NCCCO)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2ccc(Br)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C14H16N6O.C11H13BrN4O.C9H15BN2O2.C8H6BrN3O.C3H9NO/c15-14-18-12-8-9(11-4-6-17-20-11)2-3-10(12)13(19-14)16-5-1-7-21;12-7-2-3-8-9(6-7)15-11(13)16-10(8)14-4-1-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;4-2-1-3-5/h2-4,6,8,21H,1,5,7H2,(H,17,20)(H3,15,16,18,19);2-3,6,17H,1,4-5H2,(H3,13,14,15,16);5-6H,1-4H3,(H,11,12);1-3H,(H3,10,11,12,13);5H,1-4H2
InChIKeyQUGSBPQKJAKJRW-UHFFFAOYSA-N
MW1090.69 g/mol
LogP4.47
Rot. Bonds12

About 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 165058309) has the molecular formula C45H59BBr2N16O6 and a molecular weight of 1090.69 g/mol. Its IUPAC name is 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID165058309
Molecular FormulaC45H59BBr2N16O6
Molecular Weight1090.69 g/mol
Exact Mass1088.33
IUPAC Name2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCCO.Nc1nc(NCCCO)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2ccc(Br)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C14H16N6O.C11H13BrN4O.C9H15BN2O2.C8H6BrN3O.C3H9NO/c15-14-18-12-8-9(11-4-6-17-20-11)2-3-10(12)13(19-14)16-5-1-7-21;12-7-2-3-8-9(6-7)15-11(13)16-10(8)14-4-1-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;4-2-1-3-5/h2-4,6,8,21H,1,5,7H2,(H,17,20)(H3,15,16,18,19);2-3,6,17H,1,4-5H2,(H3,13,14,15,16);5-6H,1-4H3,(H,11,12);1-3H,(H3,10,11,12,13);5H,1-4H2
InChIKeyQUGSBPQKJAKJRW-UHFFFAOYSA-N
XLogP4.47
TPSA361.96 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.69
LogP ≤ 54.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-ethyl-N-propan-2-ylpropan-2-amine;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
CID 157347943
5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)-4-[(4-phenylquinazolin-2-yl)amino]benzamide;N-[2-methyl-5-(1H-pyrazol-5-yl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide;4-[(4-phenylquinazolin-2-yl)amino]benzoyl chloride;1H-pyrazol-5-ylboronic acid
CID 162110791
2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 164968537
2-amino-7-bromo-3H-quinazolin-4-one;7-bromo-4-N-[(3S)-oxolan-3-yl]quinazoline-2,4-diamine;(3S)-oxolan-3-amine;4-N-[(3S)-oxolan-3-yl]-7-(2H-pyrrol-3-yl)quinazoline-2,4-diamine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole
CID 164988068
2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 164997066
2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]cyclohexan-1-ol;3-aminocyclohexan-1-ol;cis-(1R,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trans-(1S,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 165047282
2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-quinazolin-4-one;3-[[2-amino-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]-2-methylpropane-1,2-diol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-2-methylpropane-1,2-diol;2-methylprop-2-en-1-amine;4-N-(2-methylprop-2-enyl)-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazoline-2,4-diamine
CID 165054798
2-amino-7-bromo-5-(dimethylamino)-3H-quinazolin-4-one;3-[[2-amino-7-bromo-5-(dimethylamino)quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-5-(dimethylamino)-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-(dimethylamino)-6-fluorobenzoate;propane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;hydrochloride
CID 165106522

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 165058309) is 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccn[nH]2)OC1(C)C.NCCCO.Nc1nc(NCCCO)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2ccc(Br)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is QUGSBPQKJAKJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O.C11H13BrN4O.C9H15BN2O2.C8H6BrN3O.C3H9NO/c15-14-18-12-8-9(11-4-6-17-20-11)2-3-10(12)13(19-14)16-5-1-7-21;12-7-2-3-8-9(6-7)15-11(13)16-10(8)14-4-1-5-17;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;4-2-1-3-5/h2-4,6,8,21H,1,5,7H2,(H,17,20)(H3,15,16,18,19);2-3,6,17H,1,4-5H2,(H3,13,14,15,16);5-6H,1-4H3,(H,11,12);1-3H,(H3,10,11,12,13);5H,1-4H2.
What are the key properties of 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1090.69 g/mol, XLogP of 4.47, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 165058309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).