[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C18H20F2N6O2 — CID 118132732

IUPAC[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(F)CC3)nc2)c1F
InChIInChI=1S/C18H20F2N6O2/c19-13-4-6-26(7-5-13)17-23-8-12(9-24-17)14-3-1-2-11(15(14)20)10-28-18(27)25-16(21)22/h1-3,8-9,13H,4-7,10H2,(H4,21,22,25,27)
InChIKeyCFRIGNVSVYAOEG-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.13
Rot. Bonds4

About [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132732) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132732
Molecular FormulaC18H20F2N6O2
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Name[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(F)CC3)nc2)c1F
InChIInChI=1S/C18H20F2N6O2/c19-13-4-6-26(7-5-13)17-23-8-12(9-24-17)14-3-1-2-11(15(14)20)10-28-18(27)25-16(21)22/h1-3,8-9,13H,4-7,10H2,(H4,21,22,25,27)
InChIKeyCFRIGNVSVYAOEG-UHFFFAOYSA-N
XLogP2.13
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
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 [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132732) is [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(F)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is CFRIGNVSVYAOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c19-13-4-6-26(7-5-13)17-23-8-12(9-24-17)14-3-1-2-11(15(14)20)10-28-18(27)25-16(21)22/h1-3,8-9,13H,4-7,10H2,(H4,21,22,25,27).
What are the key properties of [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 390.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).