2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C26H31N5O4S — CID 24981613

IUPAC2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O4S/c1-3-4-14-30(22(33)17-36-16-21(32)28-20-12-10-18(2)11-13-20)23-24(27)31(26(35)29-25(23)34)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,27H2,1-2H3,(H,28,32)(H,29,34,35)
InChIKeyUHMUWXXGBHNKQL-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.98
Rot. Bonds11

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

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 24981613) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID24981613
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O4S/c1-3-4-14-30(22(33)17-36-16-21(32)28-20-12-10-18(2)11-13-20)23-24(27)31(26(35)29-25(23)34)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,27H2,1-2H3,(H,28,32)(H,29,34,35)
InChIKeyUHMUWXXGBHNKQL-UHFFFAOYSA-N
XLogP2.98
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 24981613) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is CCCCN(C(=O)CSCC(=O)Nc1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is UHMUWXXGBHNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-3-4-14-30(22(33)17-36-16-21(32)28-20-12-10-18(2)11-13-20)23-24(27)31(26(35)29-25(23)34)15-19-8-6-5-7-9-19/h5-13H,3-4,14-17,27H2,1-2H3,(H,28,32)(H,29,34,35).
What are the key properties of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 509.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 24981613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).