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

C25H20N6O6 — CID 59461352

IUPACmethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C25H20N6O6/c1-36-25(35)15-5-3-2-4-14(15)23(33)31-17-10-26-21-20(17)28-12-29-22(21)24(34)27-9-13-6-7-18-16(8-13)30-19(32)11-37-18/h2-8,10,12,26H,9,11H2,1H3,(H,27,34)(H,30,32)(H,31,33)
InChIKeyDGOUUPNFIXWAJJ-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.26
Rot. Bonds6

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

methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate (PubChem CID 59461352) has the molecular formula C25H20N6O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate
PubChem CID59461352
Molecular FormulaC25H20N6O6
Molecular Weight500.47 g/mol
Exact Mass500.14
IUPAC Namemethyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C25H20N6O6/c1-36-25(35)15-5-3-2-4-14(15)23(33)31-17-10-26-21-20(17)28-12-29-22(21)24(34)27-9-13-6-7-18-16(8-13)30-19(32)11-37-18/h2-8,10,12,26H,9,11H2,1H3,(H,27,34)(H,30,32)(H,31,33)
InChIKeyDGOUUPNFIXWAJJ-UHFFFAOYSA-N
XLogP2.26
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate (CID 59461352) is methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate?
The InChIKey is DGOUUPNFIXWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O6/c1-36-25(35)15-5-3-2-4-14(15)23(33)31-17-10-26-21-20(17)28-12-29-22(21)24(34)27-9-13-6-7-18-16(8-13)30-19(32)11-37-18/h2-8,10,12,26H,9,11H2,1H3,(H,27,34)(H,30,32)(H,31,33).
What are the key properties of methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate?
methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate has a molecular weight of 500.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoate is sourced from PubChem (CID 59461352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).