[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C23H32N4O6S — CID 4843243

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O6S/c1-4-5-11-27-21(24)20(22(31)25-23(27)32)26(12-10-15(2)3)18(29)14-33-19(30)9-8-16(28)17-7-6-13-34-17/h6-7,13,15H,4-5,8-12,14,24H2,1-3H3,(H,25,31,32)
InChIKeyOVGVGEZBKMXDPP-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.57
Rot. Bonds13

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4843243) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4843243
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32N4O6S/c1-4-5-11-27-21(24)20(22(31)25-23(27)32)26(12-10-15(2)3)18(29)14-33-19(30)9-8-16(28)17-7-6-13-34-17/h6-7,13,15H,4-5,8-12,14,24H2,1-3H3,(H,25,31,32)
InChIKeyOVGVGEZBKMXDPP-UHFFFAOYSA-N
XLogP2.57
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 18290339
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-5-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 26185355
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55487587
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 26185400
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 42989497
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-2-oxoethyl] 3-(2-chlorophenyl)propanoate
CID 29323013
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987792
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,5-dimethylphenoxy)-N-(3-methylbutyl)propanamide
CID 35553555
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 26185451
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-(3-methylbutyl)benzamide
CID 26185350
benzyl 4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-pentylamino]-4-oxobutanoate
CID 42987801
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2650023

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 4843243) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)CCC(=O)c2cccs2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is OVGVGEZBKMXDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-4-5-11-27-21(24)20(22(31)25-23(27)32)26(12-10-15(2)3)18(29)14-33-19(30)9-8-16(28)17-7-6-13-34-17/h6-7,13,15H,4-5,8-12,14,24H2,1-3H3,(H,25,31,32).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 492.60 g/mol, XLogP of 2.57, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4843243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).