2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

C9H12F3N3O — CID 136975602

IUPAC2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-2-6-14-7(5-8(16)15-6)13-4-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyVTZALDKBYNMWID-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.70
Rot. Bonds4

About 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136975602) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136975602
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCCC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-2-6-14-7(5-8(16)15-6)13-4-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16)
InChIKeyVTZALDKBYNMWID-UHFFFAOYSA-N
XLogP1.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-6-(methylamino)-4-pyrimidinol
CID 135577483
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-amino-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055368
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(3-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103302
2-(2-aminopropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103397
4-(difluoromethyl)-2-[2-(methylamino)ethyl]-1H-pyrimidin-6-one
CID 136103440
2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103461
2-(1-aminopropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103466
4-(methylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283618

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (CID 136975602) is 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is CCc1nc(NCCC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is VTZALDKBYNMWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-6-14-7(5-8(16)15-6)13-4-3-9(10,11)12/h5H,2-4H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).