2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C22H31N5O5S — CID 51645774

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5S/c1-3-5-12-26-20(23)19(21(29)24-22(26)30)25(4-2)14-18(28)27(16-9-7-6-8-10-16)17-11-13-33(31,32)15-17/h6-10,17H,3-5,11-15,23H2,1-2H3,(H,24,29,30)/t17-/m0/s1
InChIKeyHACBUPPISVKANH-KRWDZBQOSA-N
MW477.59 g/mol
LogP0.97
Rot. Bonds9

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 51645774) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID51645774
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5S/c1-3-5-12-26-20(23)19(21(29)24-22(26)30)25(4-2)14-18(28)27(16-9-7-6-8-10-16)17-11-13-33(31,32)15-17/h6-10,17H,3-5,11-15,23H2,1-2H3,(H,24,29,30)/t17-/m0/s1
InChIKeyHACBUPPISVKANH-KRWDZBQOSA-N
XLogP0.97
TPSA138.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
CID 55498315
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 112807489
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 18136980
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 55411600
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(cyclohexylcarbamoyl)acetamide
CID 29467643
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-cyclopentylamino]-2-oxoethoxy]benzamide
CID 27912308
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclobutanecarboxamide
CID 8914359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8620707

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 51645774) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is CCCCn1c(N)c(N(CC)CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is HACBUPPISVKANH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-3-5-12-26-20(23)19(21(29)24-22(26)30)25(4-2)14-18(28)27(16-9-7-6-8-10-16)17-11-13-33(31,32)15-17/h6-10,17H,3-5,11-15,23H2,1-2H3,(H,24,29,30)/t17-/m0/s1.
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 477.59 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 51645774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).