N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide

C25H37N5O6S — CID 24686778

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C25H37N5O6S/c1-5-6-11-30-22(26)21(23(31)27-25(30)33)29(14-15-36-4)24(32)19-9-12-28(13-10-19)37(34,35)20-8-7-17(2)16-18(20)3/h7-8,16,19H,5-6,9-15,26H2,1-4H3,(H,27,31,33)
InChIKeyQRCAGMZRYKNQJQ-UHFFFAOYSA-N
MW535.67 g/mol
LogP1.62
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 24686778) has the molecular formula C25H37N5O6S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID24686778
Molecular FormulaC25H37N5O6S
Molecular Weight535.67 g/mol
Exact Mass535.25
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C25H37N5O6S/c1-5-6-11-30-22(26)21(23(31)27-25(30)33)29(14-15-36-4)24(32)19-9-12-28(13-10-19)37(34,35)20-8-7-17(2)16-18(20)3/h7-8,16,19H,5-6,9-15,26H2,1-4H3,(H,27,31,33)
InChIKeyQRCAGMZRYKNQJQ-UHFFFAOYSA-N
XLogP1.62
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide (CID 24686778) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide is CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is QRCAGMZRYKNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6S/c1-5-6-11-30-22(26)21(23(31)27-25(30)33)29(14-15-36-4)24(32)19-9-12-28(13-10-19)37(34,35)20-8-7-17(2)16-18(20)3/h7-8,16,19H,5-6,9-15,26H2,1-4H3,(H,27,31,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2,4-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24686778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).