N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H26N4O3 — CID 8006026

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O3/c1-15(26)24(13-12-16-8-4-2-5-9-16)18-19(22)25(21(28)23-20(18)27)14-17-10-6-3-7-11-17/h3,6-8,10-11H,2,4-5,9,12-14,22H2,1H3,(H,23,27,28)
InChIKeyMZDKHZTVMWINEW-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.41
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 8006026) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID8006026
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O3/c1-15(26)24(13-12-16-8-4-2-5-9-16)18-19(22)25(21(28)23-20(18)27)14-17-10-6-3-7-11-17/h3,6-8,10-11H,2,4-5,9,12-14,22H2,1H3,(H,23,27,28)
InChIKeyMZDKHZTVMWINEW-UHFFFAOYSA-N
XLogP2.41
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyridine-2-carboxamide
CID 31948527
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-4-methylpentanamide
CID 26205681
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide
CID 26205678
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16550851
2-(4-acetamidophenyl)sulfanyl-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16550849
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 16566521
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-prop-2-enylacetamide
CID 24617635
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide
CID 24617642
6-amino-1-benzyl-5-[2-(cyclohexen-1-yl)ethyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]pyrimidine-2,4-dione
CID 24649080
6-amino-1-benzyl-5-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione
CID 24617663
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzylcyclopropanecarboxamide
CID 26069674
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 8006026) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is MZDKHZTVMWINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(26)24(13-12-16-8-4-2-5-9-16)18-19(22)25(21(28)23-20(18)27)14-17-10-6-3-7-11-17/h3,6-8,10-11H,2,4-5,9,12-14,22H2,1H3,(H,23,27,28).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 382.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 8006026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).