1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate

C23H29N3O4 — CID 171501050

About 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate

1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate (PubChem CID 171501050) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate.

Molecular Properties

• Compound Name: 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate
• PubChem CID: 171501050
• Molecular Formula: C23H29N3O4
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.22
• IUPAC Name: 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate
• SMILES: CC(C)OC(=O)CCc1ncccn1.O=C(O)Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C13H15NO2.C10H14N2O2/c15-13(16)14-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-8(2)14-10(13)5-4-9-11-6-3-7-12-9/h7,14H,1-6H2,(H,15,16);3,6-8H,4-5H2,1-2H3
• InChIKey: VKIGCKRRZQPILT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate?

The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate (CID 171501050) is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate.

What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate?

The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate is CC(C)OC(=O)CCc1ncccn1.O=C(O)Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate?

The InChIKey is VKIGCKRRZQPILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C10H14N2O2/c15-13(16)14-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-8(2)14-10(13)5-4-9-11-6-3-7-12-9/h7,14H,1-6H2,(H,15,16);3,6-8H,4-5H2,1-2H3.

What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate?

1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 171501050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).