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

C27H33N5O4S — CID 25162263

IUPAC2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H33N5O4S/c1-18(2)13-14-31(23(34)17-37-16-22(33)29-21-11-9-19(3)10-12-21)24-25(28)32(27(36)30-26(24)35)15-20-7-5-4-6-8-20/h4-12,18H,13-17,28H2,1-3H3,(H,29,33)(H,30,35,36)
InChIKeyKLBVTDFCYQWFAR-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.23
Rot. Bonds11

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

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 25162263) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID25162263
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H33N5O4S/c1-18(2)13-14-31(23(34)17-37-16-22(33)29-21-11-9-19(3)10-12-21)24-25(28)32(27(36)30-26(24)35)15-20-7-5-4-6-8-20/h4-12,18H,13-17,28H2,1-3H3,(H,29,33)(H,30,35,36)
InChIKeyKLBVTDFCYQWFAR-UHFFFAOYSA-N
XLogP3.23
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.23
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)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 25162263) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is KLBVTDFCYQWFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-18(2)13-14-31(23(34)17-37-16-22(33)29-21-11-9-19(3)10-12-21)24-25(28)32(27(36)30-26(24)35)15-20-7-5-4-6-8-20/h4-12,18H,13-17,28H2,1-3H3,(H,29,33)(H,30,35,36).
What are the key properties of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 523.66 g/mol, XLogP of 3.23, 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)-(3-methylbutyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 25162263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).