[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C17H19FN6O3 — CID 66548686

IUPAC[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1F
InChIInChI=1S/C17H19FN6O3/c18-14-11(10-27-17(25)23-15(19)20)2-1-3-13(14)12-8-21-16(22-9-12)24-4-6-26-7-5-24/h1-3,8-9H,4-7,10H2,(H4,19,20,23,25)
InChIKeyFEOXHYWVUAKTMR-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.03
Rot. Bonds4

About [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 66548686) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID66548686
Molecular FormulaC17H19FN6O3
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1F
InChIInChI=1S/C17H19FN6O3/c18-14-11(10-27-17(25)23-15(19)20)2-1-3-13(14)12-8-21-16(22-9-12)24-4-6-26-7-5-24/h1-3,8-9H,4-7,10H2,(H4,19,20,23,25)
InChIKeyFEOXHYWVUAKTMR-UHFFFAOYSA-N
XLogP1.03
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 66548686) is [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is FEOXHYWVUAKTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3/c18-14-11(10-27-17(25)23-15(19)20)2-1-3-13(14)12-8-21-16(22-9-12)24-4-6-26-7-5-24/h1-3,8-9H,4-7,10H2,(H4,19,20,23,25).
What are the key properties of [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 374.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 66548686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).