5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C38H50Br2N6O11 — CID 158967625

IUPAC5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(Br)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc12.COc1ccc(Br)c2c(N)ncnc12
InChIInChI=1S/C19H24BrN3O5.C10H18O5.C9H8BrN3O/c1-18(2,3)27-16(24)23(17(25)28-19(4,5)6)15-13-11(20)8-9-12(26-7)14(13)21-10-22-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11/h8-10H,1-7H3;1-6H3;2-4H,1H3,(H2,11,12,13)
InChIKeyJNKFJLQJHMEYNI-UHFFFAOYSA-N
MW926.66 g/mol
LogP9.93
Rot. Bonds3

About 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 158967625) has the molecular formula C38H50Br2N6O11 and a molecular weight of 926.66 g/mol. Its IUPAC name is 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID158967625
Molecular FormulaC38H50Br2N6O11
Molecular Weight926.66 g/mol
Exact Mass924.19
IUPAC Name5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(Br)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc12.COc1ccc(Br)c2c(N)ncnc12
InChIInChI=1S/C19H24BrN3O5.C10H18O5.C9H8BrN3O/c1-18(2,3)27-16(24)23(17(25)28-19(4,5)6)15-13-11(20)8-9-12(26-7)14(13)21-10-22-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11/h8-10H,1-7H3;1-6H3;2-4H,1H3,(H2,11,12,13)
InChIKeyJNKFJLQJHMEYNI-UHFFFAOYSA-N
XLogP9.93
TPSA213.71 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.66
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-methoxy-6-propanoyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59376527
acetic acid;2-amino-6-bromo-3-methoxybenzonitrile;5-bromo-8-methoxyquinazolin-4-amine;methane;methanimidamide
CID 159083601
tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090811
tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58603319
tert-butyl N-(6-amino-3-methoxy-2-pyridinyl)-N-methylcarbamate
CID 90054827
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-[8-bromo-6-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 178009589
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[5-(3-amino-4-methoxyphenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175863122
tert-butyl 4-(7-bromo-8-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 142468997
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 158967625) is 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1ccc(Br)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc12.COc1ccc(Br)c2c(N)ncnc12.
What is the InChIKey of 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is JNKFJLQJHMEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O5.C10H18O5.C9H8BrN3O/c1-18(2,3)27-16(24)23(17(25)28-19(4,5)6)15-13-11(20)8-9-12(26-7)14(13)21-10-22-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-14-6-3-2-5(10)7-8(6)12-4-13-9(7)11/h8-10H,1-7H3;1-6H3;2-4H,1H3,(H2,11,12,13).
What are the key properties of 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 926.66 g/mol, XLogP of 9.93, 3 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxyquinazolin-4-amine;tert-butyl N-(5-bromo-8-methoxyquinazolin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 158967625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).