N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide

C17H16BrCl2N3O5 — CID 56993016

IUPACN-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
SMILESO=C(Cc1c(Cl)cccc1Cl)NC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C17H16BrCl2N3O5/c18-9-7-23(17(27)22-16(9)26)15-5-12(24)13(28-15)6-21-14(25)4-8-10(19)2-1-3-11(8)20/h1-3,7,12-13,15,24H,4-6H2,(H,21,25)(H,22,26,27)/t12?,13-,15-/m0/s1
InChIKeyPDELWMVQAFBNFB-MHEXWIEDSA-N
MW493.14 g/mol
LogP1.61
Rot. Bonds5

About N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide

N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide (PubChem CID 56993016) has the molecular formula C17H16BrCl2N3O5 and a molecular weight of 493.14 g/mol. Its IUPAC name is N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
PubChem CID56993016
Molecular FormulaC17H16BrCl2N3O5
Molecular Weight493.14 g/mol
Exact Mass490.97
IUPAC NameN-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
SMILESO=C(Cc1c(Cl)cccc1Cl)NC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C17H16BrCl2N3O5/c18-9-7-23(17(27)22-16(9)26)15-5-12(24)13(28-15)6-21-14(25)4-8-10(19)2-1-3-11(8)20/h1-3,7,12-13,15,24H,4-6H2,(H,21,25)(H,22,26,27)/t12?,13-,15-/m0/s1
InChIKeyPDELWMVQAFBNFB-MHEXWIEDSA-N
XLogP1.61
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.14
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide?
The IUPAC name of N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide (CID 56993016) is N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide is O=C(Cc1c(Cl)cccc1Cl)NC[C@@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide?
The InChIKey is PDELWMVQAFBNFB-MHEXWIEDSA-N. The full InChI is InChI=1S/C17H16BrCl2N3O5/c18-9-7-23(17(27)22-16(9)26)15-5-12(24)13(28-15)6-21-14(25)4-8-10(19)2-1-3-11(8)20/h1-3,7,12-13,15,24H,4-6H2,(H,21,25)(H,22,26,27)/t12?,13-,15-/m0/s1.
What are the key properties of N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide?
N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide has a molecular weight of 493.14 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 56993016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).