2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one

C9H12F3N3O — CID 136957958

IUPAC2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
SMILESCc1nc(N(C)CCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-6-13-7(5-8(16)14-6)15(2)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyOPZQPUKNXOXDJQ-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.47
Rot. Bonds3

About 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one

2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957958) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
PubChem CID136957958
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
SMILESCc1nc(N(C)CCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-6-13-7(5-8(16)14-6)15(2)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyOPZQPUKNXOXDJQ-UHFFFAOYSA-N
XLogP1.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736697
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136737795
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737800
2-ethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737802
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737807
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691
2-propan-2-yl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786694
4-(propylamino)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802783

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one (CID 136957958) is 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one is Cc1nc(N(C)CCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is OPZQPUKNXOXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-13-7(5-8(16)14-6)15(2)4-3-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).