N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide

C24H26N4O5S — CID 17410782

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O5S/c1-2-27(20(29)15-34-17-9-10-18-19(13-17)33-12-6-11-32-18)21-22(25)28(24(31)26-23(21)30)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15,25H2,1H3,(H,26,30,31)
InChIKeyMTKIVUQGIPIVFC-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.47
Rot. Bonds7

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide (PubChem CID 17410782) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
PubChem CID17410782
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O5S/c1-2-27(20(29)15-34-17-9-10-18-19(13-17)33-12-6-11-32-18)21-22(25)28(24(31)26-23(21)30)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15,25H2,1H3,(H,26,30,31)
InChIKeyMTKIVUQGIPIVFC-UHFFFAOYSA-N
XLogP2.47
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide (CID 17410782) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide is CCN(C(=O)CSc1ccc2c(c1)OCCCO2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide?
The InChIKey is MTKIVUQGIPIVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-2-27(20(29)15-34-17-9-10-18-19(13-17)33-12-6-11-32-18)21-22(25)28(24(31)26-23(21)30)14-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15,25H2,1H3,(H,26,30,31).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide has a molecular weight of 482.56 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-ethylacetamide is sourced from PubChem (CID 17410782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).