4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C20H14FN5OS — CID 71504433

IUPAC4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccnc2F)NC(=O)N1
InChIInChI=1S/C20H14FN5OS/c1-11-16(17(26-20(27)24-11)14-3-2-8-23-18(14)21)19-25-15(10-28-19)13-6-4-12(9-22)5-7-13/h2-8,10,17H,1H3,(H2,24,26,27)
InChIKeyNXQRZRJOOWCHQL-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.00
Rot. Bonds3

About 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71504433) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71504433
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC Name4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccnc2F)NC(=O)N1
InChIInChI=1S/C20H14FN5OS/c1-11-16(17(26-20(27)24-11)14-3-2-8-23-18(14)21)19-25-15(10-28-19)13-6-4-12(9-22)5-7-13/h2-8,10,17H,1H3,(H2,24,26,27)
InChIKeyNXQRZRJOOWCHQL-UHFFFAOYSA-N
XLogP4.00
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile 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-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71504433) is 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cccnc2F)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is NXQRZRJOOWCHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c1-11-16(17(26-20(27)24-11)14-3-2-8-23-18(14)21)19-25-15(10-28-19)13-6-4-12(9-22)5-7-13/h2-8,10,17H,1H3,(H2,24,26,27).
What are the key properties of 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 391.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluoro-3-pyridinyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71504433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).