1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol

C8H11F2N3O4 — CID 170742770

IUPAC1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
SMILESCOc1nc(N)nc(OC)c1C(O)(O)C(F)F
InChIInChI=1S/C8H11F2N3O4/c1-16-4-3(8(14,15)6(9)10)5(17-2)13-7(11)12-4/h6,14-15H,1-2H3,(H2,11,12,13)
InChIKeyFKPXUKYSDHQZON-UHFFFAOYSA-N
MW251.19 g/mol
LogP-0.52
Rot. Bonds4

About 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol

1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol (PubChem CID 170742770) has the molecular formula C8H11F2N3O4 and a molecular weight of 251.19 g/mol. Its IUPAC name is 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
PubChem CID170742770
Molecular FormulaC8H11F2N3O4
Molecular Weight251.19 g/mol
Exact Mass251.07
IUPAC Name1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
SMILESCOc1nc(N)nc(OC)c1C(O)(O)C(F)F
InChIInChI=1S/C8H11F2N3O4/c1-16-4-3(8(14,15)6(9)10)5(17-2)13-7(11)12-4/h6,14-15H,1-2H3,(H2,11,12,13)
InChIKeyFKPXUKYSDHQZON-UHFFFAOYSA-N
XLogP-0.52
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-methanesulfonic acid 5-isopropyl-2,6-dimethoxy-pyrimidin-4-yl ester
CID 58203520
5-Tert-butyl-4-(difluoromethoxy)-6-methoxypyrimidine
CID 162378491
4-(Difluoromethoxy)-6-methoxy-5-methylpyrimidin-2-amine
CID 164907843
5-(2,2-Difluoroethyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907871
tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
CID 164907889
5-(2,2-Difluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907912
4,6-Dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 164907942
5-(2-Fluoroethyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907959
5-(3,3-Difluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164908069
5-(2,3-Difluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164908189
5-(3-Fluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164908196
1-(2-Amino-4-methoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
CID 170742783

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The IUPAC name of 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol (CID 170742770) is 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol.
What is the SMILES notation for 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The canonical SMILES for 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol is COc1nc(N)nc(OC)c1C(O)(O)C(F)F.
What is the InChIKey of 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
The InChIKey is FKPXUKYSDHQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O4/c1-16-4-3(8(14,15)6(9)10)5(17-2)13-7(11)12-4/h6,14-15H,1-2H3,(H2,11,12,13).
What are the key properties of 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol?
1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol has a molecular weight of 251.19 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol is sourced from PubChem (CID 170742770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).