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

C9H12F3N3O2 — CID 136956679

IUPAC2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCc1nc(NCCOCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O2/c1-6-14-7(4-8(16)15-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H2,13,14,15,16)
InChIKeyPVDARIBUTJCQDG-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.07
Rot. Bonds5

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

2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956679) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956679
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCc1nc(NCCOCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O2/c1-6-14-7(4-8(16)15-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H2,13,14,15,16)
InChIKeyPVDARIBUTJCQDG-UHFFFAOYSA-N
XLogP1.07
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136956679) is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is Cc1nc(NCCOCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is PVDARIBUTJCQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6-14-7(4-8(16)15-6)13-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one?
2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).