1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea

C26H27FN8O5 — CID 138526233

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea (PubChem CID 138526233) has the molecular formula C26H27FN8O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea
• PubChem CID: 138526233
• Molecular Formula: C26H27FN8O5
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)Nc2[nH]c(=O)ncc2F)c1
• InChI: InChI=1S/C26H27FN8O5/c1-13(2)16-10-17(21(37)11-20(16)36)22(28)35(24(29)38)15-3-4-19-14(9-15)5-7-34(19)8-6-30-25(39)32-23-18(27)12-31-26(40)33-23/h3-5,7,9-13,28,36-37H,6,8H2,1-2H3,(H2,29,38)(H3,30,31,32,33,39,40)/b28-22+
• InChIKey: HTGRYPOYUXQGMM-XAYXJRQQSA-N
• XLogP: 3.13
• TPSA: 202.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea?

The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea (CID 138526233) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea.

What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea?

The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)Nc2[nH]c(=O)ncc2F)c1.

What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea?

The InChIKey is HTGRYPOYUXQGMM-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H27FN8O5/c1-13(2)16-10-17(21(37)11-20(16)36)22(28)35(24(29)38)15-3-4-19-14(9-15)5-7-34(19)8-6-30-25(39)32-23-18(27)12-31-26(40)33-23/h3-5,7,9-13,28,36-37H,6,8H2,1-2H3,(H2,29,38)(H3,30,31,32,33,39,40)/b28-22+.

What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea?

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea has a molecular weight of 550.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamoylamino]ethyl]indol-5-yl]urea is sourced from PubChem (CID 138526233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).