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

C8H11F2N3O2 — CID 137009953

IUPAC4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F2N3O2/c1-13(3-5(9)10)7-6(15-2)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyJFNQTXPLAFUVCD-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.48
Rot. Bonds4

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

4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 137009953) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID137009953
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N(C)CC(F)F)nc[nH]c1=O
InChIInChI=1S/C8H11F2N3O2/c1-13(3-5(9)10)7-6(15-2)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyJFNQTXPLAFUVCD-UHFFFAOYSA-N
XLogP0.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-aminopropyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137008367
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009951
4-[3-aminobutyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137008782
5-methoxy-4-[methyl(2-propan-2-yloxyethyl)amino]-1H-pyrimidin-6-one
CID 136990031
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-propan-2-ylacetamide
CID 136989946
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007498
5-methoxy-4-[3-methoxypropyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009559
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetamide
CID 137009327
5-methoxy-4-[methyl(2-pyridin-2-ylethyl)amino]-1H-pyrimidin-6-one
CID 137009050
5-methoxy-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 137009263
5-methoxy-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136977630
4-[[2-(aminomethyl)phenyl]methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136972734

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one (CID 137009953) is 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(N(C)CC(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is JFNQTXPLAFUVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-13(3-5(9)10)7-6(15-2)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 219.19 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 137009953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).