5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

C9H12F3N3O3 — CID 136975766

IUPAC5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCOCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O3/c1-17-6-7(14-5-15-8(6)16)13-2-3-18-4-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyOXJBQSGHJZBBTJ-UHFFFAOYSA-N
MW267.21 g/mol
LogP0.77
Rot. Bonds6

About 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one

5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975766) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975766
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCOCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H12F3N3O3/c1-17-6-7(14-5-15-8(6)16)13-2-3-18-4-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyOXJBQSGHJZBBTJ-UHFFFAOYSA-N
XLogP0.77
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136975766) is 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is COc1c(NCCOCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OXJBQSGHJZBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-17-6-7(14-5-15-8(6)16)13-2-3-18-4-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 267.21 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).