tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)

C23H25F2N4O2PU — CID 168906219

IUPACtert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)
SMILESF[C-](F)P.[H]/N=C(/c1c(C#C)ccnc1Nc1cc[c-]cc1)C1CN(C(=O)OC(C)(C)C)C1.[U+2]
InChIInChI=1S/C22H23N4O2.CH2F2P.U/c1-5-15-11-12-24-20(25-17-9-7-6-8-10-17)18(15)19(23)16-13-26(14-16)21(27)28-22(2,3)4;2-1(3)4;/h1,7-12,16,23H,13-14H2,2-4H3,(H,24,25);4H2;/q2*-1;+2/b23-19+;;
InChIKeyOMFVOQRJNPPJOJ-GHEHHKQRSA-N
MW696.48 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)

tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) (PubChem CID 168906219) has the molecular formula C23H25F2N4O2PU and a molecular weight of 696.48 g/mol. Its IUPAC name is tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+).

Molecular Properties

Compound Nametert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)
PubChem CID168906219
Molecular FormulaC23H25F2N4O2PU
Molecular Weight696.48 g/mol
Exact Mass696.22
IUPAC Nametert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)
SMILESF[C-](F)P.[H]/N=C(/c1c(C#C)ccnc1Nc1cc[c-]cc1)C1CN(C(=O)OC(C)(C)C)C1.[U+2]
InChIInChI=1S/C22H23N4O2.CH2F2P.U/c1-5-15-11-12-24-20(25-17-9-7-6-8-10-17)18(15)19(23)16-13-26(14-16)21(27)28-22(2,3)4;2-1(3)4;/h1,7-12,16,23H,13-14H2,2-4H3,(H,24,25);4H2;/q2*-1;+2/b23-19+;;
InChIKeyOMFVOQRJNPPJOJ-GHEHHKQRSA-N
XLogP5.09
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) with MolForge

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Related Compounds

tert-butyl 3-[2-[2-chloro-4-(trifluoromethyl)anilino]-4-ethylpyridine-3-carboximidoyl]azetidine-1-carboxylate
CID 168906025
tert-butyl 3-[[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrazin-2-yl]amino]azetidine-1-carboxylate
CID 172634971
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
tert-butyl 6-[5-amino-6-(pyridin-4-ylamino)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169033331
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
CID 174277550
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl (2S)-2-prop-2-ynyl-4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperazine-1-carboxylate
CID 170162414
tert-butyl 3-[(2-cyanopyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 171599537
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
CID 162385881
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)?
The IUPAC name of tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) (CID 168906219) is tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+).
What is the SMILES notation for tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)?
The canonical SMILES for tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) is F[C-](F)P.[H]/N=C(/c1c(C#C)ccnc1Nc1cc[c-]cc1)C1CN(C(=O)OC(C)(C)C)C1.[U+2].
What is the InChIKey of tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)?
The InChIKey is OMFVOQRJNPPJOJ-GHEHHKQRSA-N. The full InChI is InChI=1S/C22H23N4O2.CH2F2P.U/c1-5-15-11-12-24-20(25-17-9-7-6-8-10-17)18(15)19(23)16-13-26(14-16)21(27)28-22(2,3)4;2-1(3)4;/h1,7-12,16,23H,13-14H2,2-4H3,(H,24,25);4H2;/q2*-1;+2/b23-19+;;.
What are the key properties of tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+)?
tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) has a molecular weight of 696.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(anilino)-4-ethynylpyridine-3-carboximidoyl]azetidine-1-carboxylate;difluoromethylphosphane;uranium(2+) is sourced from PubChem (CID 168906219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).