2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid

C14H19ClN2O8 — CID 69398735

IUPAC2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c(C(CCl)(COC(C)=O)OCCO)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C14H19ClN2O8/c1-3-17-11(21)10(20)9(12(22)23)16-13(17)14(6-15,25-5-4-18)7-24-8(2)19/h18,20H,3-7H2,1-2H3,(H,22,23)
InChIKeyNTZFVPSWBWODAZ-UHFFFAOYSA-N
MW378.77 g/mol
LogP-0.33
Rot. Bonds9

About 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid

2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid (PubChem CID 69398735) has the molecular formula C14H19ClN2O8 and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
PubChem CID69398735
Molecular FormulaC14H19ClN2O8
Molecular Weight378.77 g/mol
Exact Mass378.08
IUPAC Name2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid
SMILESCCn1c(C(CCl)(COC(C)=O)OCCO)nc(C(=O)O)c(O)c1=O
InChIInChI=1S/C14H19ClN2O8/c1-3-17-11(21)10(20)9(12(22)23)16-13(17)14(6-15,25-5-4-18)7-24-8(2)19/h18,20H,3-7H2,1-2H3,(H,22,23)
InChIKeyNTZFVPSWBWODAZ-UHFFFAOYSA-N
XLogP-0.33
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid (CID 69398735) is 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid is CCn1c(C(CCl)(COC(C)=O)OCCO)nc(C(=O)O)c(O)c1=O.
What is the InChIKey of 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is NTZFVPSWBWODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O8/c1-3-17-11(21)10(20)9(12(22)23)16-13(17)14(6-15,25-5-4-18)7-24-8(2)19/h18,20H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid?
2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 378.77 g/mol, XLogP of -0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyloxy-3-chloro-2-(2-hydroxyethoxy)propan-2-yl]-1-ethyl-5-hydroxy-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 69398735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).