3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid

C21H20FN5O4 — CID 22255445

IUPAC3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1
InChIInChI=1S/C21H20FN5O4/c1-12-10-30-20(31-11-12)19-26-17(13-2-4-14(22)5-3-13)18(27-19)15-6-8-23-21(25-15)24-9-7-16(28)29/h2-6,8,20H,1,7,9-11H2,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyPFJXAMALSJEDJZ-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.16
Rot. Bonds7

About 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 22255445) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID22255445
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESC=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1
InChIInChI=1S/C21H20FN5O4/c1-12-10-30-20(31-11-12)19-26-17(13-2-4-14(22)5-3-13)18(27-19)15-6-8-23-21(25-15)24-9-7-16(28)29/h2-6,8,20H,1,7,9-11H2,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyPFJXAMALSJEDJZ-UHFFFAOYSA-N
XLogP3.16
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid (CID 22255445) is 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid is C=C1COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCC(=O)O)n3)[nH]2)OC1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is PFJXAMALSJEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-12-10-30-20(31-11-12)19-26-17(13-2-4-14(22)5-3-13)18(27-19)15-6-8-23-21(25-15)24-9-7-16(28)29/h2-6,8,20H,1,7,9-11H2,(H,26,27)(H,28,29)(H,23,24,25).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 425.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)-2-(5-methylidene-1,3-dioxan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 22255445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).