amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium

C23H25FN7O2+ — CID 163632657

IUPACamino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
SMILESCC(NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(N)=[N+](C)N)cc1
InChIInChI=1S/C23H24FN7O2/c1-14(16-5-7-17(8-6-16)21(25)31(2)26)30-23(33)20-11-19(28-13-29-20)22(32)27-12-15-3-9-18(24)10-4-15/h3-11,13-14,25H,12,26H2,1-2H3,(H2,27,30,32,33)/p+1
InChIKeyITYNJTMQCADRND-UHFFFAOYSA-O
MW450.50 g/mol
LogP1.26
Rot. Bonds7

About amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium

amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium (PubChem CID 163632657) has the molecular formula C23H25FN7O2+ and a molecular weight of 450.50 g/mol. Its IUPAC name is amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium.

Molecular Properties

Compound Nameamino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
PubChem CID163632657
Molecular FormulaC23H25FN7O2+
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Nameamino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
SMILESCC(NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(N)=[N+](C)N)cc1
InChIInChI=1S/C23H24FN7O2/c1-14(16-5-7-17(8-6-16)21(25)31(2)26)30-23(33)20-11-19(28-13-29-20)22(32)27-12-15-3-9-18(24)10-4-15/h3-11,13-14,25H,12,26H2,1-2H3,(H2,27,30,32,33)/p+1
InChIKeyITYNJTMQCADRND-UHFFFAOYSA-O
XLogP1.26
TPSA139.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58916888
methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
6-fluoro-N-[[4-[1-[(6-fluoropyridine-3-carbonyl)amino]ethyl]phenyl]methyl]pyridine-3-carboxamide
CID 154837884
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816
4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 143502187
6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748

Frequently Asked Questions

What is the IUPAC name of amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium?
The IUPAC name of amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium (CID 163632657) is amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium.
What is the SMILES notation for amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium?
The canonical SMILES for amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium is CC(NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(N)=[N+](C)N)cc1.
What is the InChIKey of amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium?
The InChIKey is ITYNJTMQCADRND-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN7O2/c1-14(16-5-7-17(8-6-16)21(25)31(2)26)30-23(33)20-11-19(28-13-29-20)22(32)27-12-15-3-9-18(24)10-4-15/h3-11,13-14,25H,12,26H2,1-2H3,(H2,27,30,32,33)/p+1.
What are the key properties of amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium?
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium has a molecular weight of 450.50 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium is sourced from PubChem (CID 163632657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).