4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H18F3N3O2 — CID 136842539

IUPAC4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-2-4-16-7-9-6-11(19)18-10(17-9)3-5-20-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeySPLYSPCVCZIBLL-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.39
Rot. Bonds8

About 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842539) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842539
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-2-4-16-7-9-6-11(19)18-10(17-9)3-5-20-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19)
InChIKeySPLYSPCVCZIBLL-UHFFFAOYSA-N
XLogP1.39
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.39
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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Related Compounds

2,6-Dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63794380
2-Methoxy-6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 79374899
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-[(cyclopropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095557
4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095649
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(1-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103119
4-(difluoromethyl)-2-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136103145

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842539) is 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is SPLYSPCVCZIBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-2-4-16-7-9-6-11(19)18-10(17-9)3-5-20-8-12(13,14)15/h6,16H,2-5,7-8H2,1H3,(H,17,18,19).
What are the key properties of 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 293.29 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).