propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate

C24H33N6O6PS — CID 134131628

About propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 134131628) has the molecular formula C24H33N6O6PS and a molecular weight of 564.61 g/mol. Its IUPAC name is propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
• PubChem CID: 134131628
• Molecular Formula: C24H33N6O6PS
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.19
• IUPAC Name: propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate
• SMILES: CC(C)OC(=O)c1sc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncccn2)nc1-c1cnccn1
• InChI: InChI=1S/C24H33N6O6PS/c1-16(2)34-20(31)19-18(17-14-25-12-13-26-17)29-22(38-19)30(21-27-10-9-11-28-21)15-33-37(32,35-23(3,4)5)36-24(6,7)8/h9-14,16H,15H2,1-8H3
• InChIKey: PNFUSLSMYGNZBQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 138.75 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate (CID 134131628) is propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is CC(C)OC(=O)c1sc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncccn2)nc1-c1cnccn1.

What is the InChIKey of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?

The InChIKey is PNFUSLSMYGNZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N6O6PS/c1-16(2)34-20(31)19-18(17-14-25-12-13-26-17)29-22(38-19)30(21-27-10-9-11-28-21)15-33-37(32,35-23(3,4)5)36-24(6,7)8/h9-14,16H,15H2,1-8H3.

What are the key properties of propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate?

propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl-pyrimidin-2-ylamino]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134131628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).