methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate

C22H21N5O5 — CID 52920523

IUPACmethyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O5/c1-25-19-17(20(28)26(2)22(25)30)27(15-9-11-16(31-3)12-10-15)18(24-19)13-5-7-14(8-6-13)23-21(29)32-4/h5-12H,1-4H3,(H,23,29)
InChIKeyMUEZSYAERJTIBI-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.28
Rot. Bonds4

About methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate

methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate (PubChem CID 52920523) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
PubChem CID52920523
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Namemethyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N5O5/c1-25-19-17(20(28)26(2)22(25)30)27(15-9-11-16(31-3)12-10-15)18(24-19)13-5-7-14(8-6-13)23-21(29)32-4/h5-12H,1-4H3,(H,23,29)
InChIKeyMUEZSYAERJTIBI-UHFFFAOYSA-N
XLogP2.28
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate (CID 52920523) is methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate?
The InChIKey is MUEZSYAERJTIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-25-19-17(20(28)26(2)22(25)30)27(15-9-11-16(31-3)12-10-15)18(24-19)13-5-7-14(8-6-13)23-21(29)32-4/h5-12H,1-4H3,(H,23,29).
What are the key properties of methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate?
methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate has a molecular weight of 435.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]carbamate is sourced from PubChem (CID 52920523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).