Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene

C₂₁H₃₆F₃N₅S — CID 143946451

About Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene

Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene (PubChem CID 143946451) has the molecular formula C₂₁H₃₆F₃N₅S and a molecular weight of 447.62 g/mol. Its IUPAC name is butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene.

Molecular Properties

• Compound Name: Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
• PubChem CID: 143946451
• Molecular Formula: C₂₁H₃₆F₃N₅S
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.26
• IUPAC Name: butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
• SMILES: C=CC.CC.CCCC.CCc1cnc(-c2c(C)nc(NCC(F)(F)F)nc2N)s1
• InChI: InChI=1S/C12H14F3N5S.C4H10.C3H6.C2H6/c1-3-7-4-17-10(21-7)8-6(2)19-11(20-9(8)16)18-5-12(13,14)15;1-3-4-2;1-3-2;1-2/h4H,3,5H2,1-2H3,(H3,16,18,19,20);3-4H2,1-2H3;3H,1H2,2H3;1-2H3
• InChIKey: VSVVHJRDMLRTON-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?

The IUPAC name of Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene (CID 143946451) is butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene.

What is the SMILES notation for Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?

The canonical SMILES for Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene is C=CC.CC.CCCC.CCc1cnc(-c2c(C)nc(NCC(F)(F)F)nc2N)s1.

What is the InChIKey of Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?

The InChIKey is VSVVHJRDMLRTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S.C4H10.C3H6.C2H6/c1-3-7-4-17-10(21-7)8-6(2)19-11(20-9(8)16)18-5-12(13,14)15;1-3-4-2;1-3-2;1-2/h4H,3,5H2,1-2H3,(H3,16,18,19,20);3-4H2,1-2H3;3H,1H2,2H3;1-2H3.

What are the key properties of Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?

Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene has a molecular weight of 447.62 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Butane;ethane;5-(5-ethyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene is sourced from PubChem (CID 143946451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143946451 — identifiers, structure, computed properties (public domain)

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