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

C17H21Cl2FN6O3 — CID 146029989

IUPAC[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C17H19FN6O3.2ClH/c18-14-2-1-11(10-27-17(25)23-15(19)20)7-13(14)12-8-21-16(22-9-12)24-3-5-26-6-4-24;;/h1-2,7-9H,3-6,10H2,(H4,19,20,23,25);2*1H
InChIKeyLFUOTNYKGSAHBA-UHFFFAOYSA-N
MW447.30 g/mol
LogP1.87
Rot. Bonds4

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

[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride (PubChem CID 146029989) has the molecular formula C17H21Cl2FN6O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride.

Molecular Properties

Compound Name[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
PubChem CID146029989
Molecular FormulaC17H21Cl2FN6O3
Molecular Weight447.30 g/mol
Exact Mass446.10
IUPAC Name[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
SMILESCl.Cl.NC(N)=NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C17H19FN6O3.2ClH/c18-14-2-1-11(10-27-17(25)23-15(19)20)7-13(14)12-8-21-16(22-9-12)24-3-5-26-6-4-24;;/h1-2,7-9H,3-6,10H2,(H4,19,20,23,25);2*1H
InChIKeyLFUOTNYKGSAHBA-UHFFFAOYSA-N
XLogP1.87
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 51.87
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 [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride 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 [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride?
The IUPAC name of [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride (CID 146029989) is [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride.
What is the SMILES notation for [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride?
The canonical SMILES for [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride is Cl.Cl.NC(N)=NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1.
What is the InChIKey of [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride?
The InChIKey is LFUOTNYKGSAHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3.2ClH/c18-14-2-1-11(10-27-17(25)23-15(19)20)7-13(14)12-8-21-16(22-9-12)24-3-5-26-6-4-24;;/h1-2,7-9H,3-6,10H2,(H4,19,20,23,25);2*1H.
What are the key properties of [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride?
[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride has a molecular weight of 447.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride is sourced from PubChem (CID 146029989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).