[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C22H25N5O6 — CID 135526768

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N5O6/c1-12(2)10-27-19(23)18(21(31)26(3)22(27)32)15(28)11-33-17(29)9-8-16-24-14-7-5-4-6-13(14)20(30)25-16/h4-7,12H,8-11,23H2,1-3H3,(H,24,25,30)
InChIKeyUTFJXOWNQJGIBV-UHFFFAOYSA-N
MW455.47 g/mol
LogP0.38
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135526768) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135526768
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(C)c1=O
InChIInChI=1S/C22H25N5O6/c1-12(2)10-27-19(23)18(21(31)26(3)22(27)32)15(28)11-33-17(29)9-8-16-24-14-7-5-4-6-13(14)20(30)25-16/h4-7,12H,8-11,23H2,1-3H3,(H,24,25,30)
InChIKeyUTFJXOWNQJGIBV-UHFFFAOYSA-N
XLogP0.38
TPSA159.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135526768) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(C)Cn1c(N)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is UTFJXOWNQJGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-12(2)10-27-19(23)18(21(31)26(3)22(27)32)15(28)11-33-17(29)9-8-16-24-14-7-5-4-6-13(14)20(30)25-16/h4-7,12H,8-11,23H2,1-3H3,(H,24,25,30).
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 455.47 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135526768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).