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

C50H61BBr2N14O6 — CID 164988068

IUPAC2-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
SMILESCC1(C)OB(C2=CC=NC2)OC1(C)C.N[C@H]1CCOC1.Nc1nc(N[C@H]2CCOC2)c2ccc(Br)cc2n1.Nc1nc(N[C@H]2CCOC2)c2ccc(C3=CC=NC3)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C16H17N5O.C12H13BrN4O.C10H16BNO2.C8H6BrN3O.C4H9NO/c17-16-20-14-7-10(11-3-5-18-8-11)1-2-13(14)15(21-16)19-12-4-6-22-9-12;13-7-1-2-9-10(5-7)16-12(14)17-11(9)15-8-3-4-18-6-8;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;5-4-1-2-6-3-4/h1-3,5,7,12H,4,6,8-9H2,(H3,17,19,20,21);1-2,5,8H,3-4,6H2,(H3,14,15,16,17);5-6H,7H2,1-4H3;1-3H,(H3,10,11,12,13);4H,1-3,5H2/t12-;8-;;;4-/m00..0/s1
InChIKeyGLKSPIXJEISACC-YYFVUKIRSA-N
MW1124.75 g/mol
LogP6.69
Rot. Bonds6

About 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

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 (PubChem CID 164988068) has the molecular formula C50H61BBr2N14O6 and a molecular weight of 1124.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID164988068
Molecular FormulaC50H61BBr2N14O6
Molecular Weight1124.75 g/mol
Exact Mass1122.34
IUPAC Name2-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
SMILESCC1(C)OB(C2=CC=NC2)OC1(C)C.N[C@H]1CCOC1.Nc1nc(N[C@H]2CCOC2)c2ccc(Br)cc2n1.Nc1nc(N[C@H]2CCOC2)c2ccc(C3=CC=NC3)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C16H17N5O.C12H13BrN4O.C10H16BNO2.C8H6BrN3O.C4H9NO/c17-16-20-14-7-10(11-3-5-18-8-11)1-2-13(14)15(21-16)19-12-4-6-22-9-12;13-7-1-2-9-10(5-7)16-12(14)17-11(9)15-8-3-4-18-6-8;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;5-4-1-2-6-3-4/h1-3,5,7,12H,4,6,8-9H2,(H3,17,19,20,21);1-2,5,8H,3-4,6H2,(H3,14,15,16,17);5-6H,7H2,1-4H3;1-3H,(H3,10,11,12,13);4H,1-3,5H2/t12-;8-;;;4-/m00..0/s1
InChIKeyGLKSPIXJEISACC-YYFVUKIRSA-N
XLogP6.69
TPSA296.32 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001124.75
LogP ≤ 56.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C2=CC=NC2)OC1(C)C.N[C@H]1CCOC1.Nc1nc(N[C@H]2CCOC2)c2ccc(Br)cc2n1.Nc1nc(N[C@H]2CCOC2)c2ccc(C3=CC=NC3)cc2n1.Nc1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is GLKSPIXJEISACC-YYFVUKIRSA-N. The full InChI is InChI=1S/C16H17N5O.C12H13BrN4O.C10H16BNO2.C8H6BrN3O.C4H9NO/c17-16-20-14-7-10(11-3-5-18-8-11)1-2-13(14)15(21-16)19-12-4-6-22-9-12;13-7-1-2-9-10(5-7)16-12(14)17-11(9)15-8-3-4-18-6-8;1-9(2)10(3,4)14-11(13-9)8-5-6-12-7-8;9-4-1-2-5-6(3-4)11-8(10)12-7(5)13;5-4-1-2-6-3-4/h1-3,5,7,12H,4,6,8-9H2,(H3,17,19,20,21);1-2,5,8H,3-4,6H2,(H3,14,15,16,17);5-6H,7H2,1-4H3;1-3H,(H3,10,11,12,13);4H,1-3,5H2/t12-;8-;;;4-/m00..0/s1.
What are the key properties of 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?
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 has a molecular weight of 1124.75 g/mol, XLogP of 6.69, 6 rotatable bonds, 7 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;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 is sourced from PubChem (CID 164988068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).