methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate

C22H18N2O6 — CID 16766049

IUPACmethyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3ccc(OC(C)=O)cc3Oc3nc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H18N2O6/c1-11-23-20(26)19-18(13-4-6-14(7-5-13)22(27)28-3)16-9-8-15(29-12(2)25)10-17(16)30-21(19)24-11/h4-10,18H,1-3H3,(H,23,24,26)
InChIKeyDSIACCKQFMOPAE-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.08
Rot. Bonds3

About methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate

methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate (PubChem CID 16766049) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate
PubChem CID16766049
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2c3ccc(OC(C)=O)cc3Oc3nc(C)[nH]c(=O)c32)cc1
InChIInChI=1S/C22H18N2O6/c1-11-23-20(26)19-18(13-4-6-14(7-5-13)22(27)28-3)16-9-8-15(29-12(2)25)10-17(16)30-21(19)24-11/h4-10,18H,1-3H3,(H,23,24,26)
InChIKeyDSIACCKQFMOPAE-UHFFFAOYSA-N
XLogP3.08
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate?
The IUPAC name of methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate (CID 16766049) is methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate is COC(=O)c1ccc(C2c3ccc(OC(C)=O)cc3Oc3nc(C)[nH]c(=O)c32)cc1.
What is the InChIKey of methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate?
The InChIKey is DSIACCKQFMOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-11-23-20(26)19-18(13-4-6-14(7-5-13)22(27)28-3)16-9-8-15(29-12(2)25)10-17(16)30-21(19)24-11/h4-10,18H,1-3H3,(H,23,24,26).
What are the key properties of methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate?
methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate has a molecular weight of 406.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-acetyloxy-2-methyl-4-oxo-3,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)benzoate is sourced from PubChem (CID 16766049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).