1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea

C15H12F2N6O — CID 155451297

IUPAC1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(N)c1F
InChIInChI=1S/C15H12F2N6O/c1-7-12(17)13(18)22-14(20-7)23-15(24)21-10-3-2-8-6-19-11(16)5-9(8)4-10/h2-6H,1H3,(H4,18,20,21,22,23,24)
InChIKeyPNLWMDLLJPIDSA-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea

1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea (PubChem CID 155451297) has the molecular formula C15H12F2N6O and a molecular weight of 330.30 g/mol. Its IUPAC name is 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea
PubChem CID155451297
Molecular FormulaC15H12F2N6O
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea
SMILESCc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(N)c1F
InChIInChI=1S/C15H12F2N6O/c1-7-12(17)13(18)22-14(20-7)23-15(24)21-10-3-2-8-6-19-11(16)5-9(8)4-10/h2-6H,1H3,(H4,18,20,21,22,23,24)
InChIKeyPNLWMDLLJPIDSA-UHFFFAOYSA-N
XLogP2.84
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea 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 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea?
The IUPAC name of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea (CID 155451297) is 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea?
The canonical SMILES for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea is Cc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(N)c1F.
What is the InChIKey of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea?
The InChIKey is PNLWMDLLJPIDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6O/c1-7-12(17)13(18)22-14(20-7)23-15(24)21-10-3-2-8-6-19-11(16)5-9(8)4-10/h2-6H,1H3,(H4,18,20,21,22,23,24).
What are the key properties of 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea?
1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea has a molecular weight of 330.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-fluoro-6-methylpyrimidin-2-yl)-3-(3-fluoroisoquinolin-6-yl)urea is sourced from PubChem (CID 155451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).