2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate

C20H26N4O5 — CID 108788712

IUPAC2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H26N4O5/c1-3-23(4-2)13-14-29-19(27)15-5-7-16(8-6-15)21-17(25)9-11-24-12-10-18(26)22-20(24)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H,21,25)(H,22,26,28)
InChIKeyGMFYHJQAAKUACF-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.06
Rot. Bonds10

About 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate

2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate (PubChem CID 108788712) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
PubChem CID108788712
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H26N4O5/c1-3-23(4-2)13-14-29-19(27)15-5-7-16(8-6-15)21-17(25)9-11-24-12-10-18(26)22-20(24)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H,21,25)(H,22,26,28)
InChIKeyGMFYHJQAAKUACF-UHFFFAOYSA-N
XLogP1.06
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzamide
CID 108788763
N-[4-(diethylamino)phenyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 35569669
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
propyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]benzoate
CID 24514614
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614
2-(diethylamino)ethyl 4-[3-(2-chlorophenoxy)propanoylamino]benzoate
CID 108789465
2-(diethylamino)ethyl 4-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 4757234
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate (CID 108788712) is 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The InChIKey is GMFYHJQAAKUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-23(4-2)13-14-29-19(27)15-5-7-16(8-6-15)21-17(25)9-11-24-12-10-18(26)22-20(24)28/h5-8,10,12H,3-4,9,11,13-14H2,1-2H3,(H,21,25)(H,22,26,28).
What are the key properties of 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate has a molecular weight of 402.45 g/mol, XLogP of 1.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 108788712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).