N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine

C9H13F2N3O2 — CID 115405573

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine
SMILESCOc1ncnc(OC)c1CNCC(F)F
InChIInChI=1S/C9H13F2N3O2/c1-15-8-6(3-12-4-7(10)11)9(16-2)14-5-13-8/h5,7,12H,3-4H2,1-2H3
InChIKeyKLOXQPLKMRZVER-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.85
Rot. Bonds6

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 115405573) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID115405573
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine
SMILESCOc1ncnc(OC)c1CNCC(F)F
InChIInChI=1S/C9H13F2N3O2/c1-15-8-6(3-12-4-7(10)11)9(16-2)14-5-13-8/h5,7,12H,3-4H2,1-2H3
InChIKeyKLOXQPLKMRZVER-UHFFFAOYSA-N
XLogP0.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine (CID 115405573) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine is COc1ncnc(OC)c1CNCC(F)F.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is KLOXQPLKMRZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-15-8-6(3-12-4-7(10)11)9(16-2)14-5-13-8/h5,7,12H,3-4H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 233.22 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 115405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).