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

C11H16F3N3O2 — CID 115516016

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-18-9-8(10(19-2)17-7-16-9)6-15-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyIQMYRCOMQAPAAY-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.93
Rot. Bonds7

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

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 115516016) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID115516016
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCOc1ncnc(OC)c1CNCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-18-9-8(10(19-2)17-7-16-9)6-15-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyIQMYRCOMQAPAAY-UHFFFAOYSA-N
XLogP1.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.93
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]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 115516016) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine is COc1ncnc(OC)c1CNCCCC(F)(F)F.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is IQMYRCOMQAPAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-18-9-8(10(19-2)17-7-16-9)6-15-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 279.26 g/mol, XLogP of 1.93, 7 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]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 115516016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).