propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate

C22H25BrN4O6 — CID 11386852

IUPACpropan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate
SMILESCOc1ccc(-c2nc3c(=O)n(CCCC(=O)OC(C)C)c(=O)n(C)c3nc2Br)cc1OC
InChIInChI=1S/C22H25BrN4O6/c1-12(2)33-16(28)7-6-10-27-21(29)18-20(26(3)22(27)30)25-19(23)17(24-18)13-8-9-14(31-4)15(11-13)32-5/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyFRFFPXNCNVDYKH-UHFFFAOYSA-N
MW521.37 g/mol
LogP2.67
Rot. Bonds8

About propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate

propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate (PubChem CID 11386852) has the molecular formula C22H25BrN4O6 and a molecular weight of 521.37 g/mol. Its IUPAC name is propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate
PubChem CID11386852
Molecular FormulaC22H25BrN4O6
Molecular Weight521.37 g/mol
Exact Mass520.10
IUPAC Namepropan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate
SMILESCOc1ccc(-c2nc3c(=O)n(CCCC(=O)OC(C)C)c(=O)n(C)c3nc2Br)cc1OC
InChIInChI=1S/C22H25BrN4O6/c1-12(2)33-16(28)7-6-10-27-21(29)18-20(26(3)22(27)30)25-19(23)17(24-18)13-8-9-14(31-4)15(11-13)32-5/h8-9,11-12H,6-7,10H2,1-5H3
InChIKeyFRFFPXNCNVDYKH-UHFFFAOYSA-N
XLogP2.67
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate?
The IUPAC name of propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate (CID 11386852) is propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate is COc1ccc(-c2nc3c(=O)n(CCCC(=O)OC(C)C)c(=O)n(C)c3nc2Br)cc1OC.
What is the InChIKey of propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate?
The InChIKey is FRFFPXNCNVDYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O6/c1-12(2)33-16(28)7-6-10-27-21(29)18-20(26(3)22(27)30)25-19(23)17(24-18)13-8-9-14(31-4)15(11-13)32-5/h8-9,11-12H,6-7,10H2,1-5H3.
What are the key properties of propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate?
propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate has a molecular weight of 521.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[7-bromo-6-(3,4-dimethoxyphenyl)-1-methyl-2,4-dioxopteridin-3-yl]butanoate is sourced from PubChem (CID 11386852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).