[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

C21H26N4O7 — CID 2478981

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H26N4O7/c1-4-5-10-31-14-8-6-13(7-9-14)19(28)23-11-16(27)32-12-15(26)17-18(22)24(2)21(30)25(3)20(17)29/h6-9H,4-5,10-12,22H2,1-3H3,(H,23,28)
InChIKeyUKMRBMDAHAXLBL-UHFFFAOYSA-N
MW446.46 g/mol
LogP0.00
Rot. Bonds10

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 2478981) has the molecular formula C21H26N4O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID2478981
Molecular FormulaC21H26N4O7
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H26N4O7/c1-4-5-10-31-14-8-6-13(7-9-14)19(28)23-11-16(27)32-12-15(26)17-18(22)24(2)21(30)25(3)20(17)29/h6-9H,4-5,10-12,22H2,1-3H3,(H,23,28)
InChIKeyUKMRBMDAHAXLBL-UHFFFAOYSA-N
XLogP0.00
TPSA151.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 2435201
methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
CID 11418276
4-{4-[5-(2-ethoxy-ethyl)-2,4,6-trioxo-hexahydro-pyrimidin-5-yloxy]-phenoxy}-N-methyl-benzamide
CID 20636128
[2-(4-Isopropoxy-benzoylamino)-acetylamino]-acetic acid ethyl ester
CID 578526
2-((4-Butoxyphenyl)formamido)acetic acid
CID 1761779
ethyl N-{[4-(pentyloxy)phenyl]carbonyl}glycylglycinate
CID 657567
4-[(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbamoyl]phenyl propanoate
CID 976749
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 2435047
(3,3-Dimethyl-2-oxobutyl) 2-[(4-phenoxybenzoyl)amino]acetate
CID 3961056
(2-Oxocyclohexyl) 2-[(4-phenoxybenzoyl)amino]acetate
CID 4235517
Methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate
CID 11165830
Methyl 2-[[2-[2-[[4-(4-ethylphenoxy)benzoyl]amino]ethoxy]acetyl]amino]acetate
CID 11304542

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 2478981) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is UKMRBMDAHAXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7/c1-4-5-10-31-14-8-6-13(7-9-14)19(28)23-11-16(27)32-12-15(26)17-18(22)24(2)21(30)25(3)20(17)29/h6-9H,4-5,10-12,22H2,1-3H3,(H,23,28).
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 446.46 g/mol, XLogP of 0.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 2478981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).