5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane

C22H34F3N5S — CID 143946232

About 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane

5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane (PubChem CID 143946232) has the molecular formula C22H34F3N5S and a molecular weight of 457.61 g/mol. Its IUPAC name is 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane.

Molecular Properties

• Compound Name: 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane
• PubChem CID: 143946232
• Molecular Formula: C22H34F3N5S
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.25
• IUPAC Name: 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane
• SMILES: CC.CC/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NCCCCC)sc1C
• InChI: InChI=1S/C20H28F3N5S.C2H6/c1-5-7-9-11-24-17-16(18-27-15(10-8-6-2)14(4)29-18)13(3)26-19(28-17)25-12-20(21,22)23;1-2/h8,10H,5-7,9,11-12H2,1-4H3,(H2,24,25,26,28);1-2H3/b10-8-
• InChIKey: HIEHCXZCIOKJOQ-DQMXGCRQSA-N
• XLogP: 7.24
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane?

The IUPAC name of 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane (CID 143946232) is 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane.

What is the SMILES notation for 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane?

The canonical SMILES for 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane is CC.CC/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NCCCCC)sc1C.

What is the InChIKey of 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane?

The InChIKey is HIEHCXZCIOKJOQ-DQMXGCRQSA-N. The full InChI is InChI=1S/C20H28F3N5S.C2H6/c1-5-7-9-11-24-17-16(18-27-15(10-8-6-2)14(4)29-18)13(3)26-19(28-17)25-12-20(21,22)23;1-2/h8,10H,5-7,9,11-12H2,1-4H3,(H2,24,25,26,28);1-2H3/b10-8-;.

What are the key properties of 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane?

5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane has a molecular weight of 457.61 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(Z)-but-1-enyl]-5-methyl-1,3-thiazol-2-yl]-6-methyl-4-N-pentyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;ethane is sourced from PubChem (CID 143946232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).