methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate

C23H20F2N4O5 — CID 166989056

IUPACmethyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C23H20F2N4O5/c1-32-13-8-7-12(17(9-13)33-2)10-29-11-16-19(22(29)30)21(28-23(31)34-3)27-20(26-16)18-14(24)5-4-6-15(18)25/h4-9H,10-11H2,1-3H3,(H,26,27,28,31)
InChIKeyZKAVQENXBGZHDT-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.77
Rot. Bonds6

About methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate

methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 166989056) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate
PubChem CID166989056
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Namemethyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C23H20F2N4O5/c1-32-13-8-7-12(17(9-13)33-2)10-29-11-16-19(22(29)30)21(28-23(31)34-3)27-20(26-16)18-14(24)5-4-6-15(18)25/h4-9H,10-11H2,1-3H3,(H,26,27,28,31)
InChIKeyZKAVQENXBGZHDT-UHFFFAOYSA-N
XLogP3.77
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate (CID 166989056) is methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate is COC(=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2.
What is the InChIKey of methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is ZKAVQENXBGZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-32-13-8-7-12(17(9-13)33-2)10-29-11-16-19(22(29)30)21(28-23(31)34-3)27-20(26-16)18-14(24)5-4-6-15(18)25/h4-9H,10-11H2,1-3H3,(H,26,27,28,31).
What are the key properties of methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate?
methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 470.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 166989056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).