[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate

C25H35N5O6 — CID 24982921

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O6/c1-16(2)13-29(22-23(26)30(14-17(3)4)25(35)27-24(22)34)19(31)11-12-21(33)36-15-20(32)28(5)18-9-7-6-8-10-18/h6-10,16-17H,11-15,26H2,1-5H3,(H,27,34,35)
InChIKeyULBZYGJREBEXRD-UHFFFAOYSA-N
MW501.58 g/mol
LogP1.75
Rot. Bonds11

About [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate

[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate (PubChem CID 24982921) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate
PubChem CID24982921
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate
SMILESCC(C)CN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C25H35N5O6/c1-16(2)13-29(22-23(26)30(14-17(3)4)25(35)27-24(22)34)19(31)11-12-21(33)36-15-20(32)28(5)18-9-7-6-8-10-18/h6-10,16-17H,11-15,26H2,1-5H3,(H,27,34,35)
InChIKeyULBZYGJREBEXRD-UHFFFAOYSA-N
XLogP1.75
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate (CID 24982921) is [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate is CC(C)CN(C(=O)CCC(=O)OCC(=O)N(C)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate?
The InChIKey is ULBZYGJREBEXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-16(2)13-29(22-23(26)30(14-17(3)4)25(35)27-24(22)34)19(31)11-12-21(33)36-15-20(32)28(5)18-9-7-6-8-10-18/h6-10,16-17H,11-15,26H2,1-5H3,(H,27,34,35).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate?
[2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate has a molecular weight of 501.58 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 24982921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).