2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine

C50H44BrI2N3O6 — CID 123384413

IUPAC2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine
SMILESCOc1ccc(COc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)cc1.COc1ccc(COc2cccc3c2C(=O)CC3)cc1.Cc1ccc(CBr)cc1.II
InChIInChI=1S/C25H19N3O3.C17H16O3.C8H9Br.I2/c1-30-17-12-10-15(11-13-17)14-31-19-9-5-8-18-20(19)23-21(24(18)29)22(27-25(26)28-23)16-6-3-2-4-7-16;1-19-14-8-5-12(6-9-14)11-20-16-4-2-3-13-7-10-15(18)17(13)16;1-7-2-4-8(6-9)5-3-7;1-2/h2-13H,14H2,1H3,(H2,26,27,28);2-6,8-9H,7,10-11H2,1H3;2-5H,6H2,1H3;
InChIKeyXOJDOJWTUMCXEM-UHFFFAOYSA-N
MW1116.63 g/mol
LogP12.59
Rot. Bonds10

About 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine

2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine (PubChem CID 123384413) has the molecular formula C50H44BrI2N3O6 and a molecular weight of 1116.63 g/mol. Its IUPAC name is 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine.

Molecular Properties

Compound Name2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine
PubChem CID123384413
Molecular FormulaC50H44BrI2N3O6
Molecular Weight1116.63 g/mol
Exact Mass1115.05
IUPAC Name2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine
SMILESCOc1ccc(COc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)cc1.COc1ccc(COc2cccc3c2C(=O)CC3)cc1.Cc1ccc(CBr)cc1.II
InChIInChI=1S/C25H19N3O3.C17H16O3.C8H9Br.I2/c1-30-17-12-10-15(11-13-17)14-31-19-9-5-8-18-20(19)23-21(24(18)29)22(27-25(26)28-23)16-6-3-2-4-7-16;1-19-14-8-5-12(6-9-14)11-20-16-4-2-3-13-7-10-15(18)17(13)16;1-7-2-4-8(6-9)5-3-7;1-2/h2-13H,14H2,1H3,(H2,26,27,28);2-6,8-9H,7,10-11H2,1H3;2-5H,6H2,1H3;
InChIKeyXOJDOJWTUMCXEM-UHFFFAOYSA-N
XLogP12.59
TPSA122.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.63
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine?
The IUPAC name of 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine (CID 123384413) is 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine.
What is the SMILES notation for 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine?
The canonical SMILES for 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine is COc1ccc(COc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)cc1.COc1ccc(COc2cccc3c2C(=O)CC3)cc1.Cc1ccc(CBr)cc1.II.
What is the InChIKey of 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine?
The InChIKey is XOJDOJWTUMCXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3.C17H16O3.C8H9Br.I2/c1-30-17-12-10-15(11-13-17)14-31-19-9-5-8-18-20(19)23-21(24(18)29)22(27-25(26)28-23)16-6-3-2-4-7-16;1-19-14-8-5-12(6-9-14)11-20-16-4-2-3-13-7-10-15(18)17(13)16;1-7-2-4-8(6-9)5-3-7;1-2/h2-13H,14H2,1H3,(H2,26,27,28);2-6,8-9H,7,10-11H2,1H3;2-5H,6H2,1H3;.
What are the key properties of 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine?
2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine has a molecular weight of 1116.63 g/mol, XLogP of 12.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-methoxyphenyl)methoxy]-4-phenylindeno[1,2-d]pyrimidin-5-one;1-(bromomethyl)-4-methylbenzene;7-[(4-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one;molecular iodine is sourced from PubChem (CID 123384413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).