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

C25H34N6O4 — CID 24617642

IUPAC2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H34N6O4/c1-17(2)27-24(34)28-20(32)16-30(14-13-18-9-5-3-6-10-18)21-22(26)31(25(35)29-23(21)33)15-19-11-7-4-8-12-19/h4,7-9,11-12,17H,3,5-6,10,13-16,26H2,1-2H3,(H,29,33,35)(H2,27,28,32,34)
InChIKeyJQHNVBHKJCIZGO-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.10
Rot. Bonds9

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

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 24617642) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID24617642
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H34N6O4/c1-17(2)27-24(34)28-20(32)16-30(14-13-18-9-5-3-6-10-18)21-22(26)31(25(35)29-23(21)33)15-19-11-7-4-8-12-19/h4,7-9,11-12,17H,3,5-6,10,13-16,26H2,1-2H3,(H,29,33,35)(H2,27,28,32,34)
InChIKeyJQHNVBHKJCIZGO-UHFFFAOYSA-N
XLogP2.10
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-prop-2-enylacetamide
CID 24617635
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]acetamide
CID 8006026
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-[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]-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
6-amino-1-benzyl-5-[ethyl(3-phenylpropyl)amino]pyrimidine-2,4-dione
CID 16605848
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(butylcarbamoyl)acetamide
CID 55478282

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide (CID 24617642) is 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is JQHNVBHKJCIZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-17(2)27-24(34)28-20(32)16-30(14-13-18-9-5-3-6-10-18)21-22(26)31(25(35)29-23(21)33)15-19-11-7-4-8-12-19/h4,7-9,11-12,17H,3,5-6,10,13-16,26H2,1-2H3,(H,29,33,35)(H2,27,28,32,34).
What are the key properties of 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide?
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 482.59 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 24617642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).