ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate

C12H17F2N3O4 — CID 136842491

IUPACethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C12H17F2N3O4/c1-2-21-10(18)5-7-11(15)16-9(17-12(7)19)3-4-20-6-8(13)14/h8H,2-6H2,1H3,(H3,15,16,17,19)
InChIKeyLADWKTQRBQDPGC-UHFFFAOYSA-N
MW305.28 g/mol
LogP0.28
Rot. Bonds8

About ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate

ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate (PubChem CID 136842491) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate
PubChem CID136842491
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1c(N)nc(CCOCC(F)F)[nH]c1=O
InChIInChI=1S/C12H17F2N3O4/c1-2-21-10(18)5-7-11(15)16-9(17-12(7)19)3-4-20-6-8(13)14/h8H,2-6H2,1H3,(H3,15,16,17,19)
InChIKeyLADWKTQRBQDPGC-UHFFFAOYSA-N
XLogP0.28
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate 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-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate (CID 136842491) is ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate is CCOC(=O)Cc1c(N)nc(CCOCC(F)F)[nH]c1=O.
What is the InChIKey of ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate?
The InChIKey is LADWKTQRBQDPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-2-21-10(18)5-7-11(15)16-9(17-12(7)19)3-4-20-6-8(13)14/h8H,2-6H2,1H3,(H3,15,16,17,19).
What are the key properties of ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate?
ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate has a molecular weight of 305.28 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate is sourced from PubChem (CID 136842491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).