methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H19N3O6 — CID 135485341

IUPACmethyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc2c1
InChIInChI=1S/C20H19N3O6/c1-9-16(11(3)24)10(2)21-17(9)20(27)29-8-15-22-14-7-12(19(26)28-4)5-6-13(14)18(25)23-15/h5-7,21H,8H2,1-4H3,(H,22,23,25)
InChIKeyFKYQLMKBCNQSMZ-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135485341) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135485341
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc2c1
InChIInChI=1S/C20H19N3O6/c1-9-16(11(3)24)10(2)21-17(9)20(27)29-8-15-22-14-7-12(19(26)28-4)5-6-13(14)18(25)23-15/h5-7,21H,8H2,1-4H3,(H,22,23,25)
InChIKeyFKYQLMKBCNQSMZ-UHFFFAOYSA-N
XLogP2.21
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135485341) is methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc2c1.
What is the InChIKey of methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is FKYQLMKBCNQSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-9-16(11(3)24)10(2)21-17(9)20(27)29-8-15-22-14-7-12(19(26)28-4)5-6-13(14)18(25)23-15/h5-7,21H,8H2,1-4H3,(H,22,23,25).
What are the key properties of methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135485341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).