5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine

C88H82Br2Cl5N17O8 — CID 157486419

About 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine

5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine (PubChem CID 157486419) has the molecular formula C88H82Br2Cl5N17O8 and a molecular weight of 1842.81 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
• PubChem CID: 157486419
• Molecular Formula: C88H82Br2Cl5N17O8
• Molecular Weight: 1842.81 g/mol
• Exact Mass: 1837.33
• IUPAC Name: 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
• SMILES: CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21.CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C2(C)C)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C2(C)C)cc1.COc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2=O)cc1.Nc1ccncn1
• InChI: InChI=1S/C22H21ClN4O2.C18H17BrClNO2.C16H13BrClNO2.2C14H13ClN4O.C4H5N3/c1-22(2)17-10-15(26-19-8-9-24-13-25-19)11-18(23)20(17)21(28)27(22)12-14-4-6-16(29-3)7-5-14;1-18(2)14-8-12(19)9-15(20)16(14)17(22)21(18)10-11-4-6-13(23-3)7-5-11;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;2*1-14(2)9-5-8(18-11-3-4-16-7-17-11)6-10(15)12(9)13(20)19-14;5-4-1-2-6-3-7-4/h4-11,13H,12H2,1-3H3,(H,24,25,26);4-9H,10H2,1-3H3;2-7H,8-9H2,1H3;2*3-7H,1-2H3,(H,19,20)(H,16,17,18);1-3H,(H2,5,6,7)
• InChIKey: BWTNSLHMONSGNU-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 312.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.81
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?

The IUPAC name of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine (CID 157486419) is 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?

The canonical SMILES for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine is CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21.CC1(C)NC(=O)c2c(Cl)cc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C2(C)C)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C2(C)C)cc1.COc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2=O)cc1.Nc1ccncn1.

What is the InChIKey of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?

The InChIKey is BWTNSLHMONSGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2.C18H17BrClNO2.C16H13BrClNO2.2C14H13ClN4O.C4H5N3/c1-22(2)17-10-15(26-19-8-9-24-13-25-19)11-18(23)20(17)21(28)27(22)12-14-4-6-16(29-3)7-5-14;1-18(2)14-8-12(19)9-15(20)16(14)17(22)21(18)10-11-4-6-13(23-3)7-5-11;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;2*1-14(2)9-5-8(18-11-3-4-16-7-17-11)6-10(15)12(9)13(20)19-14;5-4-1-2-6-3-7-4/h4-11,13H,12H2,1-3H3,(H,24,25,26);4-9H,10H2,1-3H3;2-7H,8-9H2,1H3;2*3-7H,1-2H3,(H,19,20)(H,16,17,18);1-3H,(H2,5,6,7).

What are the key properties of 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?

5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine has a molecular weight of 1842.81 g/mol, XLogP of 19.81, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine is sourced from PubChem (CID 157486419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).