N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine

C17H28F2N3O+ — CID 156872312

IUPACN-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine
SMILESCCC[n+]1cnc(N(CC)C[C@H]2CCC(C)(C)OC2)c(F)c1F
InChIInChI=1S/C17H28F2N3O/c1-5-9-22-12-20-16(14(18)15(22)19)21(6-2)10-13-7-8-17(3,4)23-11-13/h12-13H,5-11H2,1-4H3/q+1/t13-/m1/s1
InChIKeySSHZTQRGZYZLFI-CYBMUJFWSA-N
MW328.43 g/mol
LogP3.09
Rot. Bonds6

About N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine

N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine (PubChem CID 156872312) has the molecular formula C17H28F2N3O+ and a molecular weight of 328.43 g/mol. Its IUPAC name is N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine.

Molecular Properties

Compound NameN-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine
PubChem CID156872312
Molecular FormulaC17H28F2N3O+
Molecular Weight328.43 g/mol
Exact Mass328.22
IUPAC NameN-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine
SMILESCCC[n+]1cnc(N(CC)C[C@H]2CCC(C)(C)OC2)c(F)c1F
InChIInChI=1S/C17H28F2N3O/c1-5-9-22-12-20-16(14(18)15(22)19)21(6-2)10-13-7-8-17(3,4)23-11-13/h12-13H,5-11H2,1-4H3/q+1/t13-/m1/s1
InChIKeySSHZTQRGZYZLFI-CYBMUJFWSA-N
XLogP3.09
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine with MolForge

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Related Compounds

N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
CID 156872231
N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
CID 156872260
4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 156872298
2-chloro-5-fluoro-N-methyl-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 79075797
5-fluoro-4-N-methyl-4-N-(oxan-3-ylmethyl)pyrimidine-2,4-diamine
CID 80846316
4-Fluoro-6-[3-(methoxymethyl)piperidin-1-yl]pyrimidine
CID 106588145
6-fluoro-N-methyl-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 115417006
N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine;ethane
CID 156872230
4-N,5-dimethyl-4-N-(oxan-3-ylmethyl)pyrimidine-4,6-diamine
CID 80846428

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine?
The IUPAC name of N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine (CID 156872312) is N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine.
What is the SMILES notation for N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine?
The canonical SMILES for N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine is CCC[n+]1cnc(N(CC)C[C@H]2CCC(C)(C)OC2)c(F)c1F.
What is the InChIKey of N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine?
The InChIKey is SSHZTQRGZYZLFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28F2N3O/c1-5-9-22-12-20-16(14(18)15(22)19)21(6-2)10-13-7-8-17(3,4)23-11-13/h12-13H,5-11H2,1-4H3/q+1/t13-/m1/s1.
What are the key properties of N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine?
N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine has a molecular weight of 328.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-6,6-dimethyloxan-3-yl]methyl]-N-ethyl-5,6-difluoro-1-propylpyrimidin-1-ium-4-amine is sourced from PubChem (CID 156872312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).