N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine

C12H18F3N3O2 — CID 115516697

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-19-10-9(11(20-2)18-8-17-10)7-16-6-4-3-5-12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyOSKVNOZNRHYGCJ-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.32
Rot. Bonds8

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 115516697) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID115516697
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCCC(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c1-19-10-9(11(20-2)18-8-17-10)7-16-6-4-3-5-12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyOSKVNOZNRHYGCJ-UHFFFAOYSA-N
XLogP2.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine (CID 115516697) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine is COc1ncnc(OC)c1CNCCCCC(F)(F)F.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is OSKVNOZNRHYGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-19-10-9(11(20-2)18-8-17-10)7-16-6-4-3-5-12(13,14)15/h8,16H,3-7H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 293.29 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 115516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).