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

C26H32N4O3S — CID 24983013

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C26H32N4O3S/c1-18(2)13-14-29(22(31)17-34-16-21-11-9-19(3)10-12-21)23-24(27)30(26(33)28-25(23)32)15-20-7-5-4-6-8-20/h4-12,18H,13-17,27H2,1-3H3,(H,28,32,33)
InChIKeyBCBVZCFHSAPPTI-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.79
Rot. Bonds10

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 24983013) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID24983013
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccc(CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C26H32N4O3S/c1-18(2)13-14-29(22(31)17-34-16-21-11-9-19(3)10-12-21)23-24(27)30(26(33)28-25(23)32)15-20-7-5-4-6-8-20/h4-12,18H,13-17,27H2,1-3H3,(H,28,32,33)
InChIKeyBCBVZCFHSAPPTI-UHFFFAOYSA-N
XLogP3.79
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 24983013) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is Cc1ccc(CSCC(=O)N(CCC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is BCBVZCFHSAPPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18(2)13-14-29(22(31)17-34-16-21-11-9-19(3)10-12-21)23-24(27)30(26(33)28-25(23)32)15-20-7-5-4-6-8-20/h4-12,18H,13-17,27H2,1-3H3,(H,28,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 480.63 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 24983013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).