ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C13H19ClN2O5 — CID 135848641

IUPACethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)OCCCCl)[nH]c(=O)c1O
InChIInChI=1S/C13H19ClN2O5/c1-4-20-11(19)8-9(17)10(18)16-12(15-8)13(2,3)21-7-5-6-14/h17H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyDGMZBSVHIOIYOA-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.53
Rot. Bonds7

About ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135848641) has the molecular formula C13H19ClN2O5 and a molecular weight of 318.76 g/mol. Its IUPAC name is ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135848641
Molecular FormulaC13H19ClN2O5
Molecular Weight318.76 g/mol
Exact Mass318.10
IUPAC Nameethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)OCCCCl)[nH]c(=O)c1O
InChIInChI=1S/C13H19ClN2O5/c1-4-20-11(19)8-9(17)10(18)16-12(15-8)13(2,3)21-7-5-6-14/h17H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyDGMZBSVHIOIYOA-UHFFFAOYSA-N
XLogP1.53
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135848641) is ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)(C)OCCCCl)[nH]c(=O)c1O.
What is the InChIKey of ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is DGMZBSVHIOIYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O5/c1-4-20-11(19)8-9(17)10(18)16-12(15-8)13(2,3)21-7-5-6-14/h17H,4-7H2,1-3H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chloropropoxy)propan-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135848641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).