3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

C32H30N4O4 — CID 69414815

IUPAC3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCOc1ccc(CN2C(=O)CN3C(=O)C(Oc4nc(C)cc(C)n4)C3(c3cccc(C)c3)c3ccccc32)cc1
InChIInChI=1S/C32H30N4O4/c1-20-8-7-9-24(16-20)32-26-10-5-6-11-27(26)35(18-23-12-14-25(39-4)15-13-23)28(37)19-36(32)30(38)29(32)40-31-33-21(2)17-22(3)34-31/h5-17,29H,18-19H2,1-4H3
InChIKeyMWHHRNVXRVCORE-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.49
Rot. Bonds6

About 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 69414815) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
PubChem CID69414815
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
SMILESCOc1ccc(CN2C(=O)CN3C(=O)C(Oc4nc(C)cc(C)n4)C3(c3cccc(C)c3)c3ccccc32)cc1
InChIInChI=1S/C32H30N4O4/c1-20-8-7-9-24(16-20)32-26-10-5-6-11-27(26)35(18-23-12-14-25(39-4)15-13-23)28(37)19-36(32)30(38)29(32)40-31-33-21(2)17-22(3)34-31/h5-17,29H,18-19H2,1-4H3
InChIKeyMWHHRNVXRVCORE-UHFFFAOYSA-N
XLogP4.49
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 69414815) is 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is COc1ccc(CN2C(=O)CN3C(=O)C(Oc4nc(C)cc(C)n4)C3(c3cccc(C)c3)c3ccccc32)cc1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
The InChIKey is MWHHRNVXRVCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-20-8-7-9-24(16-20)32-26-10-5-6-11-27(26)35(18-23-12-14-25(39-4)15-13-23)28(37)19-36(32)30(38)29(32)40-31-33-21(2)17-22(3)34-31/h5-17,29H,18-19H2,1-4H3.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?
3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione has a molecular weight of 534.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)oxy-8-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is sourced from PubChem (CID 69414815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).