methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate

C22H21N3O7 — CID 135957730

IUPACmethyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)/N=C/c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N3O7/c1-31-16-9-5-14(6-10-16)25-20(28)17(19(27)24-22(25)30)12-23-18(21(29)32-2)11-13-3-7-15(26)8-4-13/h3-10,12,18,26,28H,11H2,1-2H3,(H,24,27,30)/b23-12+/t18-/m1/s1
InChIKeyKGHRFVGFFVAPGD-BYWZACNXSA-N
MW439.42 g/mol
LogP1.15
Rot. Bonds7

About methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 135957730) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID135957730
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Namemethyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)/N=C/c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21N3O7/c1-31-16-9-5-14(6-10-16)25-20(28)17(19(27)24-22(25)30)12-23-18(21(29)32-2)11-13-3-7-15(26)8-4-13/h3-10,12,18,26,28H,11H2,1-2H3,(H,24,27,30)/b23-12+/t18-/m1/s1
InChIKeyKGHRFVGFFVAPGD-BYWZACNXSA-N
XLogP1.15
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate (CID 135957730) is methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)/N=C/c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is KGHRFVGFFVAPGD-BYWZACNXSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-31-16-9-5-14(6-10-16)25-20(28)17(19(27)24-22(25)30)12-23-18(21(29)32-2)11-13-3-7-15(26)8-4-13/h3-10,12,18,26,28H,11H2,1-2H3,(H,24,27,30)/b23-12+/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate?
methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 439.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 135957730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).