8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine

C44H54Br2ClN11O4 — CID 158480513

IUPAC8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine
SMILESC.CC(C)(C)N.CC(C)(C)Nc1nc2c(Br)cccc2c(=O)[nH]1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)[nH]c(NC(C)(C)C)nc34)[nH]c21.O=c1[nH]c(Cl)nc2c(Br)cccc12
InChIInChI=1S/C19H21N5O2.C12H14BrN3O.C8H4BrClN2O.C4H11N.CH4/c1-9-14-12(17(26)20-9)8-13(21-14)10-6-5-7-11-15(10)22-18(23-16(11)25)24-19(2,3)4;1-12(2,3)16-11-14-9-7(10(17)15-11)5-4-6-8(9)13;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4(2,3)5;/h5-9,21H,1-4H3,(H,20,26)(H2,22,23,24,25);4-6H,1-3H3,(H2,14,15,16,17);1-3H,(H,11,12,13);5H2,1-3H3;1H4/t9-;;;;/m1..../s1
InChIKeyHHLQUILOQHYGLH-RASHCQHBSA-N
MW996.25 g/mol
LogP9.55
Rot. Bonds3

About 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine

8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine (PubChem CID 158480513) has the molecular formula C44H54Br2ClN11O4 and a molecular weight of 996.25 g/mol. Its IUPAC name is 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine.

Molecular Properties

Compound Name8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine
PubChem CID158480513
Molecular FormulaC44H54Br2ClN11O4
Molecular Weight996.25 g/mol
Exact Mass993.24
IUPAC Name8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine
SMILESC.CC(C)(C)N.CC(C)(C)Nc1nc2c(Br)cccc2c(=O)[nH]1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)[nH]c(NC(C)(C)C)nc34)[nH]c21.O=c1[nH]c(Cl)nc2c(Br)cccc12
InChIInChI=1S/C19H21N5O2.C12H14BrN3O.C8H4BrClN2O.C4H11N.CH4/c1-9-14-12(17(26)20-9)8-13(21-14)10-6-5-7-11-15(10)22-18(23-16(11)25)24-19(2,3)4;1-12(2,3)16-11-14-9-7(10(17)15-11)5-4-6-8(9)13;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4(2,3)5;/h5-9,21H,1-4H3,(H,20,26)(H2,22,23,24,25);4-6H,1-3H3,(H2,14,15,16,17);1-3H,(H,11,12,13);5H2,1-3H3;1H4/t9-;;;;/m1..../s1
InChIKeyHHLQUILOQHYGLH-RASHCQHBSA-N
XLogP9.55
TPSA232.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 59.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine?
The IUPAC name of 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine (CID 158480513) is 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine.
What is the SMILES notation for 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine?
The canonical SMILES for 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine is C.CC(C)(C)N.CC(C)(C)Nc1nc2c(Br)cccc2c(=O)[nH]1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)[nH]c(NC(C)(C)C)nc34)[nH]c21.O=c1[nH]c(Cl)nc2c(Br)cccc12.
What is the InChIKey of 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine?
The InChIKey is HHLQUILOQHYGLH-RASHCQHBSA-N. The full InChI is InChI=1S/C19H21N5O2.C12H14BrN3O.C8H4BrClN2O.C4H11N.CH4/c1-9-14-12(17(26)20-9)8-13(21-14)10-6-5-7-11-15(10)22-18(23-16(11)25)24-19(2,3)4;1-12(2,3)16-11-14-9-7(10(17)15-11)5-4-6-8(9)13;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;1-4(2,3)5;/h5-9,21H,1-4H3,(H,20,26)(H2,22,23,24,25);4-6H,1-3H3,(H2,14,15,16,17);1-3H,(H,11,12,13);5H2,1-3H3;1H4/t9-;;;;/m1..../s1.
What are the key properties of 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine?
8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine has a molecular weight of 996.25 g/mol, XLogP of 9.55, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(tert-butylamino)-3H-quinazolin-4-one;8-bromo-2-chloro-3H-quinazolin-4-one;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3H-quinazolin-4-one;methane;2-methylpropan-2-amine is sourced from PubChem (CID 158480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).