tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate

C23H25N5O2S — CID 145104888

About tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate

tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate (PubChem CID 145104888) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate
• PubChem CID: 145104888
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1cccc(-c2cccc(-c3csc(NC4=NCCCN4)n3)n2)c1
• InChI: InChI=1S/C23H25N5O2S/c1-23(2,3)30-20(29)16-8-4-7-15(13-16)17-9-5-10-18(26-17)19-14-31-22(27-19)28-21-24-11-6-12-25-21/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,24,25,27,28)
• InChIKey: AYBYFOQMLFRLFV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 88.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate?

The IUPAC name of tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate (CID 145104888) is tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate.

What is the SMILES notation for tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate?

The canonical SMILES for tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cccc(-c3csc(NC4=NCCCN4)n3)n2)c1.

What is the InChIKey of tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate?

The InChIKey is AYBYFOQMLFRLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-23(2,3)30-20(29)16-8-4-7-15(13-16)17-9-5-10-18(26-17)19-14-31-22(27-19)28-21-24-11-6-12-25-21/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H2,24,25,27,28).

What are the key properties of tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate?

tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate has a molecular weight of 435.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 145104888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).