4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one

C9H13F2N3O4 — CID 67680583

IUPAC4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one
SMILESNc1ccn(C(OCCO)C(F)(F)CO)c(=O)n1
InChIInChI=1S/C9H13F2N3O4/c10-9(11,5-16)7(18-4-3-15)14-2-1-6(12)13-8(14)17/h1-2,7,15-16H,3-5H2,(H2,12,13,17)
InChIKeyCHDJIXYUCHQRMU-UHFFFAOYSA-N
MW265.22 g/mol
LogP-1.04
Rot. Bonds6

About 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one

4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one (PubChem CID 67680583) has the molecular formula C9H13F2N3O4 and a molecular weight of 265.22 g/mol. Its IUPAC name is 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one
PubChem CID67680583
Molecular FormulaC9H13F2N3O4
Molecular Weight265.22 g/mol
Exact Mass265.09
IUPAC Name4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one
SMILESNc1ccn(C(OCCO)C(F)(F)CO)c(=O)n1
InChIInChI=1S/C9H13F2N3O4/c10-9(11,5-16)7(18-4-3-15)14-2-1-6(12)13-8(14)17/h1-2,7,15-16H,3-5H2,(H2,12,13,17)
InChIKeyCHDJIXYUCHQRMU-UHFFFAOYSA-N
XLogP-1.04
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one (CID 67680583) is 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one is Nc1ccn(C(OCCO)C(F)(F)CO)c(=O)n1.
What is the InChIKey of 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one?
The InChIKey is CHDJIXYUCHQRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4/c10-9(11,5-16)7(18-4-3-15)14-2-1-6(12)13-8(14)17/h1-2,7,15-16H,3-5H2,(H2,12,13,17).
What are the key properties of 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one?
4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one has a molecular weight of 265.22 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2,2-difluoro-3-hydroxy-1-(2-hydroxyethoxy)propyl]pyrimidin-2-one is sourced from PubChem (CID 67680583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).