[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid

C9H12FN3O4 — CID 174174237

IUPAC[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
SMILESCOc1nc(NC(=O)O)nc(OC)c1CCF
InChIInChI=1S/C9H12FN3O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyMZWTXOICBULBIQ-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.10
Rot. Bonds5

About [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid

[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid (PubChem CID 174174237) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
PubChem CID174174237
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid
SMILESCOc1nc(NC(=O)O)nc(OC)c1CCF
InChIInChI=1S/C9H12FN3O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyMZWTXOICBULBIQ-UHFFFAOYSA-N
XLogP1.10
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The IUPAC name of [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid (CID 174174237) is [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The canonical SMILES for [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid is COc1nc(NC(=O)O)nc(OC)c1CCF.
What is the InChIKey of [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
The InChIKey is MZWTXOICBULBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-16-6-5(3-4-10)7(17-2)12-8(11-6)13-9(14)15/h3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid?
[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid has a molecular weight of 245.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 174174237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).