3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol

C19H22ClN5O2S — CID 52947365

About 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol

3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 52947365) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol
• PubChem CID: 52947365
• Molecular Formula: C19H22ClN5O2S
• Molecular Weight: 419.94 g/mol
• Exact Mass: 419.12
• IUPAC Name: 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol
• SMILES: CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCC(O)CO)n2)s1
• InChI: InChI=1S/C19H22ClN5O2S/c1-11(2)23-19-22-9-17(28-19)16-7-15(13-5-3-4-6-14(13)20)24-18(25-16)21-8-12(27)10-26/h3-7,9,11-12,26-27H,8,10H2,1-2H3,(H,22,23)(H,21,24,25)
• InChIKey: WITIRFHZANXVNF-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 103.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.94
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The IUPAC name of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol (CID 52947365) is 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol.

What is the SMILES notation for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The canonical SMILES for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol is CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCC(O)CO)n2)s1.

What is the InChIKey of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

The InChIKey is WITIRFHZANXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-11(2)23-19-22-9-17(28-19)16-7-15(13-5-3-4-6-14(13)20)24-18(25-16)21-8-12(27)10-26/h3-7,9,11-12,26-27H,8,10H2,1-2H3,(H,22,23)(H,21,24,25).

What are the key properties of 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol?

3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 419.94 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-chlorophenyl)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 52947365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).