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

C10H13F2N3O4 — CID 137012995

IUPAC2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H13F2N3O4/c11-6(12)4-19-2-1-7-14-9(13)5(3-8(16)17)10(18)15-7/h6H,1-4H2,(H,16,17)(H3,13,14,15,18)
InChIKeyWCJUNNULEQQHPU-UHFFFAOYSA-N
MW277.23 g/mol
LogP-0.20
Rot. Bonds7

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

2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 137012995) has the molecular formula C10H13F2N3O4 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID137012995
Molecular FormulaC10H13F2N3O4
Molecular Weight277.23 g/mol
Exact Mass277.09
IUPAC Name2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESNc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H13F2N3O4/c11-6(12)4-19-2-1-7-14-9(13)5(3-8(16)17)10(18)15-7/h6H,1-4H2,(H,16,17)(H3,13,14,15,18)
InChIKeyWCJUNNULEQQHPU-UHFFFAOYSA-N
XLogP-0.20
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-5-yl]acetate
CID 136308031
ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-5-yl]acetate
CID 136308049
2-[4-amino-6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-5-yl]acetic acid
CID 136308123
2-[4-amino-6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136308208
2-[4-methyl-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842488
ethyl 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetate
CID 136842491
2-[4-amino-6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-5-yl]acetic acid
CID 136842492
2-[4-methyl-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890470
ethyl 2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetate
CID 136890472
2-[4-amino-6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136890473
2-[4-amino-6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136967821
2-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 137012994

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 137012995) is 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid is Nc1nc(CCOCC(F)F)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is WCJUNNULEQQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O4/c11-6(12)4-19-2-1-7-14-9(13)5(3-8(16)17)10(18)15-7/h6H,1-4H2,(H,16,17)(H3,13,14,15,18).
What are the key properties of 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 277.23 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 137012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).