ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

C14H17BrN2O7 — CID 88740678

IUPACethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
SMILESCCOC(=O)n1c(=O)c(/C=C/Br)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C14H17BrN2O7/c1-2-23-14(22)17-12(20)8(3-4-15)6-16(13(17)21)11-5-9(19)10(7-18)24-11/h3-4,6,9-11,18-19H,2,5,7H2,1H3/b4-3+/t9-,10+,11+/m0/s1
InChIKeyKFTNYZOKFZFGPW-BJPDOBEOSA-N
MW405.20 g/mol
LogP0.02
Rot. Bonds4

About ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 88740678) has the molecular formula C14H17BrN2O7 and a molecular weight of 405.20 g/mol. Its IUPAC name is ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
PubChem CID88740678
Molecular FormulaC14H17BrN2O7
Molecular Weight405.20 g/mol
Exact Mass404.02
IUPAC Nameethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
SMILESCCOC(=O)n1c(=O)c(/C=C/Br)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C14H17BrN2O7/c1-2-23-14(22)17-12(20)8(3-4-15)6-16(13(17)21)11-5-9(19)10(7-18)24-11/h3-4,6,9-11,18-19H,2,5,7H2,1H3/b4-3+/t9-,10+,11+/m0/s1
InChIKeyKFTNYZOKFZFGPW-BJPDOBEOSA-N
XLogP0.02
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (CID 88740678) is ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is CCOC(=O)n1c(=O)c(/C=C/Br)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
The InChIKey is KFTNYZOKFZFGPW-BJPDOBEOSA-N. The full InChI is InChI=1S/C14H17BrN2O7/c1-2-23-14(22)17-12(20)8(3-4-15)6-16(13(17)21)11-5-9(19)10(7-18)24-11/h3-4,6,9-11,18-19H,2,5,7H2,1H3/b4-3+/t9-,10+,11+/m0/s1.
What are the key properties of ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?
ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 405.20 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-bromoethenyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 88740678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).