[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C21H27N5O7S — CID 24686075

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O7S/c1-3-5-11-24(18-19(22)25(10-4-2)21(30)23-20(18)29)16(27)12-33-17(28)13-34-15-8-6-14(7-9-15)26(31)32/h6-9H,3-5,10-13,22H2,1-2H3,(H,23,29,30)
InChIKeyKAPBUZMFUGWNQV-UHFFFAOYSA-N
MW493.54 g/mol
LogP1.91
Rot. Bonds12

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24686075) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24686075
Molecular FormulaC21H27N5O7S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N5O7S/c1-3-5-11-24(18-19(22)25(10-4-2)21(30)23-20(18)29)16(27)12-33-17(28)13-34-15-8-6-14(7-9-15)26(31)32/h6-9H,3-5,10-13,22H2,1-2H3,(H,23,29,30)
InChIKeyKAPBUZMFUGWNQV-UHFFFAOYSA-N
XLogP1.91
TPSA170.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 24686075) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is KAPBUZMFUGWNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-3-5-11-24(18-19(22)25(10-4-2)21(30)23-20(18)29)16(27)12-33-17(28)13-34-15-8-6-14(7-9-15)26(31)32/h6-9H,3-5,10-13,22H2,1-2H3,(H,23,29,30).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 493.54 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24686075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).