ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate

C23H21N3O5 — CID 51361340

IUPACethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H21N3O5/c1-4-31-22(29)15-10-11-18(27)16(12-15)26-13-17-19(20(26)14-8-6-5-7-9-14)21(28)25(3)23(30)24(17)2/h5-13,27H,4H2,1-3H3
InChIKeyAZPONCWCPQITDD-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.58
Rot. Bonds4

About ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate

ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate (PubChem CID 51361340) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate
PubChem CID51361340
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H21N3O5/c1-4-31-22(29)15-10-11-18(27)16(12-15)26-13-17-19(20(26)14-8-6-5-7-9-14)21(28)25(3)23(30)24(17)2/h5-13,27H,4H2,1-3H3
InChIKeyAZPONCWCPQITDD-UHFFFAOYSA-N
XLogP2.58
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate?
The IUPAC name of ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate (CID 51361340) is ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate.
What is the SMILES notation for ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate?
The canonical SMILES for ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate is CCOC(=O)c1ccc(O)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate?
The InChIKey is AZPONCWCPQITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-4-31-22(29)15-10-11-18(27)16(12-15)26-13-17-19(20(26)14-8-6-5-7-9-14)21(28)25(3)23(30)24(17)2/h5-13,27H,4H2,1-3H3.
What are the key properties of ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate?
ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate has a molecular weight of 419.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)-4-hydroxybenzoate is sourced from PubChem (CID 51361340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).