3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid

C26H28N4O5 — CID 58577911

IUPAC3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C26H28N4O5/c1-4-20-15-30(25(33)29-19-8-6-5-7-9-19)21-11-10-17(12-22(21)35-20)18-13-27-24(28-14-18)34-16-26(2,3)23(31)32/h5-14,20H,4,15-16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyLTZNOFGRHIPDCT-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.84
Rot. Bonds7

About 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid

3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid (PubChem CID 58577911) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid
PubChem CID58577911
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIInChI=1S/C26H28N4O5/c1-4-20-15-30(25(33)29-19-8-6-5-7-9-19)21-11-10-17(12-22(21)35-20)18-13-27-24(28-14-18)34-16-26(2,3)23(31)32/h5-14,20H,4,15-16H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyLTZNOFGRHIPDCT-UHFFFAOYSA-N
XLogP4.84
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid (CID 58577911) is 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1.
What is the InChIKey of 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is LTZNOFGRHIPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-4-20-15-30(25(33)29-19-8-6-5-7-9-19)21-11-10-17(12-22(21)35-20)18-13-27-24(28-14-18)34-16-26(2,3)23(31)32/h5-14,20H,4,15-16H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid?
3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidin-2-yl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58577911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).