[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate

C18H20FN7O3 — CID 172730804

IUPAC[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
SMILESCCON=C1CN(c2ncc(-c3cccc(C/N=C(\N)OC(N)=O)c3F)cn2)C1
InChIInChI=1S/C18H20FN7O3/c1-2-28-25-13-9-26(10-13)18-23-7-12(8-24-18)14-5-3-4-11(15(14)19)6-22-16(20)29-17(21)27/h3-5,7-8H,2,6,9-10H2,1H3,(H2,20,22)(H2,21,27)
InChIKeyHTOUKCSDKVEKAM-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.41
Rot. Bonds6

About [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate

[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate (PubChem CID 172730804) has the molecular formula C18H20FN7O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate.

Molecular Properties

Compound Name[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
PubChem CID172730804
Molecular FormulaC18H20FN7O3
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
SMILESCCON=C1CN(c2ncc(-c3cccc(C/N=C(\N)OC(N)=O)c3F)cn2)C1
InChIInChI=1S/C18H20FN7O3/c1-2-28-25-13-9-26(10-13)18-23-7-12(8-24-18)14-5-3-4-11(15(14)19)6-22-16(20)29-17(21)27/h3-5,7-8H,2,6,9-10H2,1H3,(H2,20,22)(H2,21,27)
InChIKeyHTOUKCSDKVEKAM-UHFFFAOYSA-N
XLogP1.41
TPSA141.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate?
The IUPAC name of [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate (CID 172730804) is [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate.
What is the SMILES notation for [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate?
The canonical SMILES for [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate is CCON=C1CN(c2ncc(-c3cccc(C/N=C(\N)OC(N)=O)c3F)cn2)C1.
What is the InChIKey of [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate?
The InChIKey is HTOUKCSDKVEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3/c1-2-28-25-13-9-26(10-13)18-23-7-12(8-24-18)14-5-3-4-11(15(14)19)6-22-16(20)29-17(21)27/h3-5,7-8H,2,6,9-10H2,1H3,(H2,20,22)(H2,21,27).
What are the key properties of [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate?
[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate has a molecular weight of 401.40 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate is sourced from PubChem (CID 172730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).