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

C9H12F3N3O2 — CID 136842414

IUPAC4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1c(N)nc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-5-7(13)14-6(15-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H3,13,14,15,16)
InChIKeyJBJICJZXENXLTN-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.78
Rot. Bonds4

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

4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842414) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842414
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCc1c(N)nc(CCOCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C9H12F3N3O2/c1-5-7(13)14-6(15-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H3,13,14,15,16)
InChIKeyJBJICJZXENXLTN-UHFFFAOYSA-N
XLogP0.78
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 79954214
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 103146608
4-hydroxy-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146609
5-ethyl-4-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146610
2-[2-(2,2-difluoroethoxy)ethyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 103146612
4-hydroxy-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146613
2-[2-(2,2-difluoroethoxy)ethyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 103151250
5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
4-hydroxy-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473469
2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 113780656
6-oxo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-5-carbonitrile
CID 113781255

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842414) is 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Cc1c(N)nc(CCOCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JBJICJZXENXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-7(13)14-6(15-8(5)16)2-3-17-4-9(10,11)12/h2-4H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).