4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one

C7H9F2N3O2 — CID 136976581

IUPAC4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F2N3O2/c1-14-5-6(10-2-4(8)9)11-3-12-7(5)13/h3-4H,2H2,1H3,(H2,10,11,12,13)
InChIKeyCJDNFDACPZETCB-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.46
Rot. Bonds4

About 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one

4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976581) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976581
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)F)nc[nH]c1=O
InChIInChI=1S/C7H9F2N3O2/c1-14-5-6(10-2-4(8)9)11-3-12-7(5)13/h3-4H,2H2,1H3,(H2,10,11,12,13)
InChIKeyCJDNFDACPZETCB-UHFFFAOYSA-N
XLogP0.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-difluoroethoxy)-1H-pyrimidin-6-one
CID 178112084
5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 178112152
5-methoxy-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240548
5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 103241789
4-(2,2-difluoroethoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103241904
5-methoxy-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 103241914
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 103241926
5-methoxy-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 113792594
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136728235
5-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736698
5-methoxy-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786692
5-methoxy-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790777

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one (CID 136976581) is 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC(F)F)nc[nH]c1=O.
What is the InChIKey of 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is CJDNFDACPZETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-14-5-6(10-2-4(8)9)11-3-12-7(5)13/h3-4H,2H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one?
4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 205.16 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).