lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone

C22H26F2LiN3O4-2 — CID 171557505

IUPAClithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone
SMILESO=[C-]OCc1ccccc1.[CH2-][C@H](Nc1ccnc(C(C)(F)F)n1)[C@H]1OC(C)(C)O[C@H]1[CH2-].[Li+]
InChIInChI=1S/C14H19F2N3O2.C8H7O2.Li/c1-8(11-9(2)20-13(3,4)21-11)18-10-6-7-17-12(19-10)14(5,15)16;9-7-10-6-8-4-2-1-3-5-8;/h6-9,11H,1-2H2,3-5H3,(H,17,18,19);1-5H,6H2;/q-2;-1;+1/t8-,9-,11+;;/m0../s1
InChIKeyXMWBLGYJRVJVBZ-WKLDZKROSA-N
MW441.40 g/mol
LogP0.83
Rot. Bonds7

About lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone

lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone (PubChem CID 171557505) has the molecular formula C22H26F2LiN3O4-2 and a molecular weight of 441.40 g/mol. Its IUPAC name is lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone.

Molecular Properties

Compound Namelithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone
PubChem CID171557505
Molecular FormulaC22H26F2LiN3O4-2
Molecular Weight441.40 g/mol
Exact Mass441.21
IUPAC Namelithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone
SMILESO=[C-]OCc1ccccc1.[CH2-][C@H](Nc1ccnc(C(C)(F)F)n1)[C@H]1OC(C)(C)O[C@H]1[CH2-].[Li+]
InChIInChI=1S/C14H19F2N3O2.C8H7O2.Li/c1-8(11-9(2)20-13(3,4)21-11)18-10-6-7-17-12(19-10)14(5,15)16;9-7-10-6-8-4-2-1-3-5-8;/h6-9,11H,1-2H2,3-5H3,(H,17,18,19);1-5H,6H2;/q-2;-1;+1/t8-,9-,11+;;/m0../s1
InChIKeyXMWBLGYJRVJVBZ-WKLDZKROSA-N
XLogP0.83
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone with MolForge

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Related Compounds

(2R,3R)-4-fluoro-3-phenylmethoxy-1-pyrimidin-2-ylbutan-2-amine
CID 135133182
tert-butyl N-[(2R)-3,3-difluoro-4-phenylmethoxy-1-pyrimidin-2-ylbutan-2-yl]carbamate
CID 140879317
N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-4-amine
CID 166100622
N-[(3R,4R)-4-[[4-(Trifluoromethyl)benzyl]oxy]pyrrolidin-3-yl]pyrimidin-2-amine
CID 166100696
ethane;N-methylpyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
CID 166100697
tert-butyl (3R,4R)-3-(pyrimidin-4-ylamino)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100739
Pyrimidin-2-amine;3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
CID 166100756
1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100859
N-[(3R,4R)-1-Boc-4-[[4-(trifluoromethyl)benzyl]oxy]pyrrolidin-3-yl]pyrimidin-2-amine
CID 166100928
4-morpholin-4-yl-N-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrimidin-2-amine
CID 166100929
tert-butyl (3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166101019
[4-[[5-[4-(1,3-dioxolan-2-yl)-2-pyridinyl]-2-[[(2S)-2-fluorobutyl]amino]pyrimidin-4-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 170437508

Frequently Asked Questions

What is the IUPAC name of lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone?
The IUPAC name of lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone (CID 171557505) is lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone.
What is the SMILES notation for lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone?
The canonical SMILES for lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone is O=[C-]OCc1ccccc1.[CH2-][C@H](Nc1ccnc(C(C)(F)F)n1)[C@H]1OC(C)(C)O[C@H]1[CH2-].[Li+].
What is the InChIKey of lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone?
The InChIKey is XMWBLGYJRVJVBZ-WKLDZKROSA-N. The full InChI is InChI=1S/C14H19F2N3O2.C8H7O2.Li/c1-8(11-9(2)20-13(3,4)21-11)18-10-6-7-17-12(19-10)14(5,15)16;9-7-10-6-8-4-2-1-3-5-8;/h6-9,11H,1-2H2,3-5H3,(H,17,18,19);1-5H,6H2;/q-2;-1;+1/t8-,9-,11+;;/m0../s1.
What are the key properties of lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone?
lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone has a molecular weight of 441.40 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(1,1-difluoroethyl)-N-[(1S)-1-[(4R,5S)-5-methanidyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]pyrimidin-4-amine;phenylmethoxymethanone is sourced from PubChem (CID 171557505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).