5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C11H16F3N3O — CID 114206280

IUPAC5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-2-5-15-6-8-7-16-9(17-10(8)18)3-4-11(12,13)14/h7,15H,2-6H2,1H3,(H,16,17,18)
InChIKeySCRPLOUSSVDUNC-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.76
Rot. Bonds6

About 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 114206280) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID114206280
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cnc(CCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H16F3N3O/c1-2-5-15-6-8-7-16-9(17-10(8)18)3-4-11(12,13)14/h7,15H,2-6H2,1H3,(H,16,17,18)
InChIKeySCRPLOUSSVDUNC-UHFFFAOYSA-N
XLogP1.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Aminomethyl)-2-methyl-4(3H)-pyrimidinone
CID 12694600
2-Tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 70787534
2-cyclopropyl-N-isopropyl-6-oxo-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide
CID 74232881
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
5-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 104189956
5-(aminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 104189962
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
5-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206257
5-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 114206307
5-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 114206336
2-(3,3-difluorocyclopentyl)-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114217064

Frequently Asked Questions

What is the IUPAC name of 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 114206280) is 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is CCCNCc1cnc(CCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is SCRPLOUSSVDUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-2-5-15-6-8-7-16-9(17-10(8)18)3-4-11(12,13)14/h7,15H,2-6H2,1H3,(H,16,17,18).
What are the key properties of 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 263.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).