2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid

C24H18N6O6 — CID 59462674

IUPAC2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C24H18N6O6/c31-18-10-36-17-6-5-12(7-15(17)29-18)8-26-23(33)21-20-19(27-11-28-21)16(9-25-20)30-22(32)13-3-1-2-4-14(13)24(34)35/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)(H,34,35)
InChIKeyMLWCJFXEZUPQTE-UHFFFAOYSA-N
MW486.44 g/mol
LogP2.17
Rot. Bonds6

About 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid

2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid (PubChem CID 59462674) has the molecular formula C24H18N6O6 and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid
PubChem CID59462674
Molecular FormulaC24H18N6O6
Molecular Weight486.44 g/mol
Exact Mass486.13
IUPAC Name2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5C(=O)O)c[nH]c34)cc2N1
InChIInChI=1S/C24H18N6O6/c31-18-10-36-17-6-5-12(7-15(17)29-18)8-26-23(33)21-20-19(27-11-28-21)16(9-25-20)30-22(32)13-3-1-2-4-14(13)24(34)35/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)(H,34,35)
InChIKeyMLWCJFXEZUPQTE-UHFFFAOYSA-N
XLogP2.17
TPSA175.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid (CID 59462674) is 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5C(=O)O)c[nH]c34)cc2N1.
What is the InChIKey of 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid?
The InChIKey is MLWCJFXEZUPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O6/c31-18-10-36-17-6-5-12(7-15(17)29-18)8-26-23(33)21-20-19(27-11-28-21)16(9-25-20)30-22(32)13-3-1-2-4-14(13)24(34)35/h1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)(H,34,35).
What are the key properties of 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid?
2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid has a molecular weight of 486.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 59462674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).