1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol

C7H9F2N3O3 — CID 170742783

IUPAC1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
SMILESCOc1nc(N)ncc1C(O)(O)C(F)F
InChIInChI=1S/C7H9F2N3O3/c1-15-4-3(2-11-6(10)12-4)7(13,14)5(8)9/h2,5,13-14H,1H3,(H2,10,11,12)
InChIKeyPRSPMUKWXWSRRG-UHFFFAOYSA-N
MW221.16 g/mol
LogP-0.53
Rot. Bonds3

About 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol

1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol (PubChem CID 170742783) has the molecular formula C7H9F2N3O3 and a molecular weight of 221.16 g/mol. Its IUPAC name is 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
PubChem CID170742783
Molecular FormulaC7H9F2N3O3
Molecular Weight221.16 g/mol
Exact Mass221.06
IUPAC Name1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
SMILESCOc1nc(N)ncc1C(O)(O)C(F)F
InChIInChI=1S/C7H9F2N3O3/c1-15-4-3(2-11-6(10)12-4)7(13,14)5(8)9/h2,5,13-14H,1H3,(H2,10,11,12)
InChIKeyPRSPMUKWXWSRRG-UHFFFAOYSA-N
XLogP-0.53
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The IUPAC name of 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol (CID 170742783) is 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol.
What is the SMILES notation for 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The canonical SMILES for 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol is COc1nc(N)ncc1C(O)(O)C(F)F.
What is the InChIKey of 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The InChIKey is PRSPMUKWXWSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O3/c1-15-4-3(2-11-6(10)12-4)7(13,14)5(8)9/h2,5,13-14H,1H3,(H2,10,11,12).
What are the key properties of 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol has a molecular weight of 221.16 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol is sourced from PubChem (CID 170742783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).