ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate

C21H25N5O7S — CID 67469862

IUPACethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H25N5O7S/c1-6-33-19(28)11-18(27)26(34(5,31)32)25-20(29)15-9-14(17-7-8-22-24(17)4)13(12(2)3)10-16(15)23-21(25)30/h7-10,12H,6,11H2,1-5H3,(H,23,30)
InChIKeyNCAIRMGINJNQMR-UHFFFAOYSA-N
MW491.53 g/mol
LogP0.59
Rot. Bonds7

About ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate

ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate (PubChem CID 67469862) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate
PubChem CID67469862
Molecular FormulaC21H25N5O7S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC Nameethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C21H25N5O7S/c1-6-33-19(28)11-18(27)26(34(5,31)32)25-20(29)15-9-14(17-7-8-22-24(17)4)13(12(2)3)10-16(15)23-21(25)30/h7-10,12H,6,11H2,1-5H3,(H,23,30)
InChIKeyNCAIRMGINJNQMR-UHFFFAOYSA-N
XLogP0.59
TPSA153.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate (CID 67469862) is ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate is CCOC(=O)CC(=O)N(n1c(=O)[nH]c2cc(C(C)C)c(-c3ccnn3C)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate?
The InChIKey is NCAIRMGINJNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7S/c1-6-33-19(28)11-18(27)26(34(5,31)32)25-20(29)15-9-14(17-7-8-22-24(17)4)13(12(2)3)10-16(15)23-21(25)30/h7-10,12H,6,11H2,1-5H3,(H,23,30).
What are the key properties of ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate?
ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate has a molecular weight of 491.53 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate is sourced from PubChem (CID 67469862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).