2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H29N5O5S — CID 24981705

IUPAC2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5S/c1-4-6-11-26-19(22)18(20(29)24-21(26)30)25(5-2)17(28)13-32-12-16(27)23-14-7-9-15(31-3)10-8-14/h7-10H,4-6,11-13,22H2,1-3H3,(H,23,27)(H,24,29,30)
InChIKeyUILXUHBMGHGMAS-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.65
Rot. Bonds11

About 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24981705) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24981705
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5S/c1-4-6-11-26-19(22)18(20(29)24-21(26)30)25(5-2)17(28)13-32-12-16(27)23-14-7-9-15(31-3)10-8-14/h7-10H,4-6,11-13,22H2,1-3H3,(H,23,27)(H,24,29,30)
InChIKeyUILXUHBMGHGMAS-UHFFFAOYSA-N
XLogP1.65
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1095014
N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 2162404
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 2449806
5-(4-Methoxyanilino)-3-methyl-1,3-thiazolidine-2,4-dione
CID 3155776
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 3986132
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 4620189
N-(4-ethoxyphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4983381
5-[4-(4-Methoxyphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 7161892
N-(4-Methoxy-phenyl)-2-{4-[(4-methoxy-phenylcarbamoyl)-methyl]-piperazin-1-yl}-acetamide
CID 1146672
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-propionamide
CID 10117105
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155522687
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
CID 6457804

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24981705) is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCCCn1c(N)c(N(CC)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is UILXUHBMGHGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-4-6-11-26-19(22)18(20(29)24-21(26)30)25(5-2)17(28)13-32-12-16(27)23-14-7-9-15(31-3)10-8-14/h7-10H,4-6,11-13,22H2,1-3H3,(H,23,27)(H,24,29,30).
What are the key properties of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24981705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).