N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

C19H24F2N4O2S — CID 139300111

IUPACN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESC=C(OCC)c1nc(-c2nc(C)cs2)nc(NC2CCC(F)(F)CC2)c1OC
InChIInChI=1S/C19H24F2N4O2S/c1-5-27-12(3)14-15(26-4)16(23-13-6-8-19(20,21)9-7-13)25-17(24-14)18-22-11(2)10-28-18/h10,13H,3,5-9H2,1-2,4H3,(H,23,24,25)
InChIKeyJMAVDIRFHVPUQB-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.91
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine

N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (PubChem CID 139300111) has the molecular formula C19H24F2N4O2S and a molecular weight of 410.49 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
PubChem CID139300111
Molecular FormulaC19H24F2N4O2S
Molecular Weight410.49 g/mol
Exact Mass410.16
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine
SMILESC=C(OCC)c1nc(-c2nc(C)cs2)nc(NC2CCC(F)(F)CC2)c1OC
InChIInChI=1S/C19H24F2N4O2S/c1-5-27-12(3)14-15(26-4)16(23-13-6-8-19(20,21)9-7-13)25-17(24-14)18-22-11(2)10-28-18/h10,13H,3,5-9H2,1-2,4H3,(H,23,24,25)
InChIKeyJMAVDIRFHVPUQB-UHFFFAOYSA-N
XLogP4.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine 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 N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine (CID 139300111) is N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is C=C(OCC)c1nc(-c2nc(C)cs2)nc(NC2CCC(F)(F)CC2)c1OC.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
The InChIKey is JMAVDIRFHVPUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2S/c1-5-27-12(3)14-15(26-4)16(23-13-6-8-19(20,21)9-7-13)25-17(24-14)18-22-11(2)10-28-18/h10,13H,3,5-9H2,1-2,4H3,(H,23,24,25).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine has a molecular weight of 410.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-(1-ethoxyethenyl)-5-methoxy-2-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 139300111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).