3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid

C29H29N5O8 — CID 22102910

IUPAC3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid
SMILESCCOc1ccc(C#N)cc1Oc1nc(Oc2cc(C(=O)O)cc(C(=O)N(C)C)c2)c2c(n1)OC(C(C)CC)C(=O)N2
InChIInChI=1S/C29H29N5O8/c1-6-15(3)23-24(35)31-22-25(40-19-12-17(27(36)34(4)5)11-18(13-19)28(37)38)32-29(33-26(22)42-23)41-21-10-16(14-30)8-9-20(21)39-7-2/h8-13,15,23H,6-7H2,1-5H3,(H,31,35)(H,37,38)
InChIKeyURDAGWNESAAQEG-UHFFFAOYSA-N
MW575.58 g/mol
LogP4.48
Rot. Bonds10

About 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid

3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid (PubChem CID 22102910) has the molecular formula C29H29N5O8 and a molecular weight of 575.58 g/mol. Its IUPAC name is 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid
PubChem CID22102910
Molecular FormulaC29H29N5O8
Molecular Weight575.58 g/mol
Exact Mass575.20
IUPAC Name3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid
SMILESCCOc1ccc(C#N)cc1Oc1nc(Oc2cc(C(=O)O)cc(C(=O)N(C)C)c2)c2c(n1)OC(C(C)CC)C(=O)N2
InChIInChI=1S/C29H29N5O8/c1-6-15(3)23-24(35)31-22-25(40-19-12-17(27(36)34(4)5)11-18(13-19)28(37)38)32-29(33-26(22)42-23)41-21-10-16(14-30)8-9-20(21)39-7-2/h8-13,15,23H,6-7H2,1-5H3,(H,31,35)(H,37,38)
InChIKeyURDAGWNESAAQEG-UHFFFAOYSA-N
XLogP4.48
TPSA173.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid?
The IUPAC name of 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid (CID 22102910) is 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid?
The canonical SMILES for 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid is CCOc1ccc(C#N)cc1Oc1nc(Oc2cc(C(=O)O)cc(C(=O)N(C)C)c2)c2c(n1)OC(C(C)CC)C(=O)N2.
What is the InChIKey of 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid?
The InChIKey is URDAGWNESAAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O8/c1-6-15(3)23-24(35)31-22-25(40-19-12-17(27(36)34(4)5)11-18(13-19)28(37)38)32-29(33-26(22)42-23)41-21-10-16(14-30)8-9-20(21)39-7-2/h8-13,15,23H,6-7H2,1-5H3,(H,31,35)(H,37,38).
What are the key properties of 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid?
3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid has a molecular weight of 575.58 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid is sourced from PubChem (CID 22102910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).