3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid

C21H21FN6O2 — CID 54426778

IUPAC3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=NCc1ccc(Nc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H21FN6O2/c22-15-5-3-14(4-6-15)17(11-19(29)30)18-9-10-25-21(28-18)27-16-7-1-13(2-8-16)12-26-20(23)24/h1-10,17H,11-12H2,(H,29,30)(H4,23,24,26)(H,25,27,28)
InChIKeyWEQVEZBVINLTAX-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.74
Rot. Bonds8

About 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid

3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 54426778) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID54426778
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=NCc1ccc(Nc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H21FN6O2/c22-15-5-3-14(4-6-15)17(11-19(29)30)18-9-10-25-21(28-18)27-16-7-1-13(2-8-16)12-26-20(23)24/h1-10,17H,11-12H2,(H,29,30)(H4,23,24,26)(H,25,27,28)
InChIKeyWEQVEZBVINLTAX-UHFFFAOYSA-N
XLogP2.74
TPSA139.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid (CID 54426778) is 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid is NC(N)=NCc1ccc(Nc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is WEQVEZBVINLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-15-5-3-14(4-6-15)17(11-19(29)30)18-9-10-25-21(28-18)27-16-7-1-13(2-8-16)12-26-20(23)24/h1-10,17H,11-12H2,(H,29,30)(H4,23,24,26)(H,25,27,28).
What are the key properties of 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 408.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(diaminomethylideneamino)methyl]anilino]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 54426778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).