5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine

C₉₄H₁₀₃Br₂N₁₇O₁₀ — CID 159863964

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine (PubChem CID 159863964) has the molecular formula C₉₄H₁₀₃Br₂N₁₇O₁₀ and a molecular weight of 1790.77 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
• PubChem CID: 159863964
• Molecular Formula: C₉₄H₁₀₃Br₂N₁₇O₁₀
• Molecular Weight: 1790.77 g/mol
• Exact Mass: 1787.64
• IUPAC Name: 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
• SMILES: C.C.C1CCOC1.C1CCOC1.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1
• InChI: InChI=1S/C21H20N4O2.C17H16BrNO2.C16H14BrNO2.2C13H12N4O.C4H5N3.2C4H8O.2CH4/c1-14-19-11-16(24-20-9-10-22-13-23-20)5-8-18(19)21(26)25(14)12-15-3-6-17(27-2)7-4-15;1-11-16-9-13(18)5-8-15(16)17(20)19(11)10-12-3-6-14(21-2)7-4-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12;5-4-1-2-6-3-7-4;2*1-2-4-5-3-1;;/h3-11,13-14H,12H2,1-2H3,(H,22,23,24);3-9,11H,10H2,1-2H3;2-8H,9-10H2,1H3;2*2-8H,1H3,(H,16,18)(H,14,15,17);1-3H,(H2,5,6,7);2*1-4H2;2*1H4
• InChIKey: NRMQRSSAUACWNS-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 330.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.77
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?

The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine (CID 159863964) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?

The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine is C.C.C1CCOC1.C1CCOC1.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1.

What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?

The InChIKey is NRMQRSSAUACWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C17H16BrNO2.C16H14BrNO2.2C13H12N4O.C4H5N3.2C4H8O.2CH4/c1-14-19-11-16(24-20-9-10-22-13-23-20)5-8-18(19)21(26)25(14)12-15-3-6-17(27-2)7-4-15;1-11-16-9-13(18)5-8-15(16)17(20)19(11)10-12-3-6-14(21-2)7-4-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12;5-4-1-2-6-3-7-4;2*1-2-4-5-3-1;;/h3-11,13-14H,12H2,1-2H3,(H,22,23,24);3-9,11H,10H2,1-2H3;2-8H,9-10H2,1H3;2*2-8H,1H3,(H,16,18)(H,14,15,17);1-3H,(H2,5,6,7);2*1-4H2;2*1H4.

What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine has a molecular weight of 1790.77 g/mol, XLogP of 18.71, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;methane;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine is sourced from PubChem (CID 159863964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159863964 — identifiers, structure, computed properties (public domain)

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