5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C9H12F3N3O — CID 136671940

IUPAC5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(CCCN)c(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5-14-7(9(10,11)12)6(3-2-4-13)8(16)15-5/h2-4,13H2,1H3,(H,14,15,16)
InChIKeySSXPRAXWEKMZSK-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.99
Rot. Bonds3

About 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136671940) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136671940
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(CCCN)c(=O)[nH]1
InChIInChI=1S/C9H12F3N3O/c1-5-14-7(9(10,11)12)6(3-2-4-13)8(16)15-5/h2-4,13H2,1H3,(H,14,15,16)
InChIKeySSXPRAXWEKMZSK-UHFFFAOYSA-N
XLogP0.99
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Butyl-2,4-dimethyl-1,6-dihydropyrimidin-6-one
CID 137313605
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 135931992
4-Hydroxy-6-ethyl-5-propyl-2-(trifluoromethyl)pyrimidine
CID 135588820
6-Methyl-5-propyl-2-trifluoromethyl-4H-pyrimidin-4-one
CID 136088685
5-butyl-4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136160135
4-ethyl-2-methyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 141520865
3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride
CID 155243090
2-methyl-5-(3-oxobutyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 155714077
2-methyl-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135665929
2,4-dimethyl-5-[1-(3,3,3-trifluoropropylamino)ethyl]-1H-pyrimidin-6-one
CID 136043593
5-ethyl-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055376
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136055377

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136671940) is 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)c(CCCN)c(=O)[nH]1.
What is the InChIKey of 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SSXPRAXWEKMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-5-14-7(9(10,11)12)6(3-2-4-13)8(16)15-5/h2-4,13H2,1H3,(H,14,15,16).
What are the key properties of 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 235.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136671940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).