N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

C21H28N4O3 — CID 167877765

IUPACN-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCC1(CNC(=O)c2c[nH]c(=O)n(C)c2=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-21(9-11-25(12-10-21)14-16-7-5-4-6-8-16)15-23-18(26)17-13-22-20(28)24(2)19(17)27/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyRIUKHCNVGXVWLC-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.50
Rot. Bonds6

About N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 167877765) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID167877765
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILESCCC1(CNC(=O)c2c[nH]c(=O)n(C)c2=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-3-21(9-11-25(12-10-21)14-16-7-5-4-6-8-16)15-23-18(26)17-13-22-20(28)24(2)19(17)27/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,22,28)(H,23,26)
InChIKeyRIUKHCNVGXVWLC-UHFFFAOYSA-N
XLogP1.50
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

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CID 103766558
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3-methyl-2,4-dioxo-N-[(1R)-1-phenylethyl]-1H-pyrimidine-5-carboxamide
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1-benzyl-N-[(1-ethylcyclopropyl)methyl]piperidin-4-amine
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CID 121025569
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CID 26403133
4-benzyl-4-[[(2-methoxybenzoyl)amino]methyl]piperidine-1-carboxylic acid
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CID 103741195

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 167877765) is N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is CCC1(CNC(=O)c2c[nH]c(=O)n(C)c2=O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is RIUKHCNVGXVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-21(9-11-25(12-10-21)14-16-7-5-4-6-8-16)15-23-18(26)17-13-22-20(28)24(2)19(17)27/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,22,28)(H,23,26).
What are the key properties of N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-4-ethylpiperidin-4-yl)methyl]-3-methyl-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 167877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).