ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate

C26H32N4O5 — CID 46255839

IUPACethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C)c1ccc(C)cc1
InChIInChI=1S/C26H32N4O5/c1-7-35-22(32)14-20(18-10-8-15(2)9-11-18)28-21(31)13-12-19-16(3)23-24(27-17(19)4)29(5)26(34)30(6)25(23)33/h8-11,20H,7,12-14H2,1-6H3,(H,28,31)
InChIKeyHNPALHOOPXUIQI-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.30
Rot. Bonds8

About ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate

ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate (PubChem CID 46255839) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate
PubChem CID46255839
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Nameethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C)c1ccc(C)cc1
InChIInChI=1S/C26H32N4O5/c1-7-35-22(32)14-20(18-10-8-15(2)9-11-18)28-21(31)13-12-19-16(3)23-24(27-17(19)4)29(5)26(34)30(6)25(23)33/h8-11,20H,7,12-14H2,1-6H3,(H,28,31)
InChIKeyHNPALHOOPXUIQI-UHFFFAOYSA-N
XLogP2.30
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate (CID 46255839) is ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate is CCOC(=O)CC(NC(=O)CCc1c(C)nc2c(c1C)c(=O)n(C)c(=O)n2C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate?
The InChIKey is HNPALHOOPXUIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-7-35-22(32)14-20(18-10-8-15(2)9-11-18)28-21(31)13-12-19-16(3)23-24(27-17(19)4)29(5)26(34)30(6)25(23)33/h8-11,20H,7,12-14H2,1-6H3,(H,28,31).
What are the key properties of ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate?
ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate has a molecular weight of 480.57 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanoylamino]propanoate is sourced from PubChem (CID 46255839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).