4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one

C9H13F2N3O3 — CID 136932117

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCO)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F2N3O3/c1-17-7-8(12-5-13-9(7)16)14(2-3-15)4-6(10)11/h5-6,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyILPOAQGATLGDIV-UHFFFAOYSA-N
MW249.22 g/mol
LogP-0.16
Rot. Bonds6

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136932117) has the molecular formula C9H13F2N3O3 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136932117
Molecular FormulaC9H13F2N3O3
Molecular Weight249.22 g/mol
Exact Mass249.09
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(CCO)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C9H13F2N3O3/c1-17-7-8(12-5-13-9(7)16)14(2-3-15)4-6(10)11/h5-6,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyILPOAQGATLGDIV-UHFFFAOYSA-N
XLogP-0.16
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 136932117) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(CCO)CC(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is ILPOAQGATLGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3/c1-17-7-8(12-5-13-9(7)16)14(2-3-15)4-6(10)11/h5-6,15H,2-4H2,1H3,(H,12,13,16).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 249.22 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136932117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).