N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide

C23H28N4O4S — CID 26195819

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CCCSc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-3-13-26-21(24)20(22(29)25-23(26)30)27(16-17-9-7-14-31-17)19(28)12-8-15-32-18-10-5-4-6-11-18/h4-7,9-11,14H,2-3,8,12-13,15-16,24H2,1H3,(H,25,29,30)
InChIKeyPHZPIWZCRKDJHR-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.62
Rot. Bonds11

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide (PubChem CID 26195819) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
PubChem CID26195819
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=O)CCCSc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-3-13-26-21(24)20(22(29)25-23(26)30)27(16-17-9-7-14-31-17)19(28)12-8-15-32-18-10-5-4-6-11-18/h4-7,9-11,14H,2-3,8,12-13,15-16,24H2,1H3,(H,25,29,30)
InChIKeyPHZPIWZCRKDJHR-UHFFFAOYSA-N
XLogP3.62
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-butylsulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30842008
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 39768831
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenyl)acetamide
CID 30846728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996929
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 26195847
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 30659791
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(furan-2-ylmethyl)propanamide
CID 38908007
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 17403772
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 40942446
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 34806420
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenoxybenzamide
CID 26195852
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 7918639

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide (CID 26195819) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide is CCCCn1c(N)c(N(Cc2ccco2)C(=O)CCCSc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
The InChIKey is PHZPIWZCRKDJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-2-3-13-26-21(24)20(22(29)25-23(26)30)27(16-17-9-7-14-31-17)19(28)12-8-15-32-18-10-5-4-6-11-18/h4-7,9-11,14H,2-3,8,12-13,15-16,24H2,1H3,(H,25,29,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide has a molecular weight of 456.57 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 26195819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).