N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

C17H20N4OS2 — CID 44522218

IUPACN-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCCOCCCNc1ncc(-c2ccsc2)c(-c2nc(C)cs2)n1
InChIInChI=1S/C17H20N4OS2/c1-3-22-7-4-6-18-17-19-9-14(13-5-8-23-11-13)15(21-17)16-20-12(2)10-24-16/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21)
InChIKeyPBWGWCCFOKUEOY-UHFFFAOYSA-N
MW360.51 g/mol
LogP4.48
Rot. Bonds8

About N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 44522218) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
PubChem CID44522218
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC NameN-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCCOCCCNc1ncc(-c2ccsc2)c(-c2nc(C)cs2)n1
InChIInChI=1S/C17H20N4OS2/c1-3-22-7-4-6-18-17-19-9-14(13-5-8-23-11-13)15(21-17)16-20-12(2)10-24-16/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21)
InChIKeyPBWGWCCFOKUEOY-UHFFFAOYSA-N
XLogP4.48
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (CID 44522218) is N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is CCOCCCNc1ncc(-c2ccsc2)c(-c2nc(C)cs2)n1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is PBWGWCCFOKUEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-3-22-7-4-6-18-17-19-9-14(13-5-8-23-11-13)15(21-17)16-20-12(2)10-24-16/h5,8-11H,3-4,6-7H2,1-2H3,(H,18,19,21).
What are the key properties of N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 360.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(4-methyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 44522218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).