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

C27H30N4O3S — CID 26205678

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide
SMILESNc1c(N(CCC2=CCCCC2)C(=O)CSc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H30N4O3S/c28-25-24(26(33)29-27(34)31(25)18-21-12-6-2-7-13-21)30(17-16-20-10-4-1-5-11-20)23(32)19-35-22-14-8-3-9-15-22/h2-3,6-10,12-15H,1,4-5,11,16-19,28H2,(H,29,33,34)
InChIKeyXICGLGPZMFMPKH-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.18
Rot. Bonds9

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide (PubChem CID 26205678) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide
PubChem CID26205678
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide
SMILESNc1c(N(CCC2=CCCCC2)C(=O)CSc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H30N4O3S/c28-25-24(26(33)29-27(34)31(25)18-21-12-6-2-7-13-21)30(17-16-20-10-4-1-5-11-20)23(32)19-35-22-14-8-3-9-15-22/h2-3,6-10,12-15H,1,4-5,11,16-19,28H2,(H,29,33,34)
InChIKeyXICGLGPZMFMPKH-UHFFFAOYSA-N
XLogP4.18
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]acetamide
CID 8006026
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
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]-6-methylpyridine-2-carboxamide
CID 31948527
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-[(5-chlorothiadiazol-4-yl)methyl-[2-(cyclohexen-1-yl)ethyl]amino]pyrimidine-2,4-dione
CID 24617663
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
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
CID 17410782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propylacetamide
CID 135849289

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]-2-phenylsulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide (CID 26205678) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide is Nc1c(N(CCC2=CCCCC2)C(=O)CSc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide?
The InChIKey is XICGLGPZMFMPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c28-25-24(26(33)29-27(34)31(25)18-21-12-6-2-7-13-21)30(17-16-20-10-4-1-5-11-20)23(32)19-35-22-14-8-3-9-15-22/h2-3,6-10,12-15H,1,4-5,11,16-19,28H2,(H,29,33,34).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylsulfanylacetamide has a molecular weight of 490.63 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-phenylsulfanylacetamide is sourced from PubChem (CID 26205678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).