2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C22H31N5O5S — CID 24982518

IUPAC2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5S/c1-4-5-9-27-20(23)19(21(30)25-22(27)31)26(10-11-32-3)18(29)14-33-13-17(28)24-16-8-6-7-15(2)12-16/h6-8,12H,4-5,9-11,13-14,23H2,1-3H3,(H,24,28)(H,25,30,31)
InChIKeyIXPRAAUVXXPSKS-UHFFFAOYSA-N
MW477.59 g/mol
LogP1.58
Rot. Bonds12

About 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24982518) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24982518
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H31N5O5S/c1-4-5-9-27-20(23)19(21(30)25-22(27)31)26(10-11-32-3)18(29)14-33-13-17(28)24-16-8-6-7-15(2)12-16/h6-8,12H,4-5,9-11,13-14,23H2,1-3H3,(H,24,28)(H,25,30,31)
InChIKeyIXPRAAUVXXPSKS-UHFFFAOYSA-N
XLogP1.58
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24982518) is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is CCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is IXPRAAUVXXPSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-4-5-9-27-20(23)19(21(30)25-22(27)31)26(10-11-32-3)18(29)14-33-13-17(28)24-16-8-6-7-15(2)12-16/h6-8,12H,4-5,9-11,13-14,23H2,1-3H3,(H,24,28)(H,25,30,31).
What are the key properties of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 1.58, 12 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)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24982518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).