[6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid

C25H31N5O5S — CID 170163388

About [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid

[6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid (PubChem CID 170163388) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid
• PubChem CID: 170163388
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid
• SMILES: CSc1ncc(C#CCCCC(=O)NC(CCCCNC(=O)O)C(=O)Nc2ccc(CO)cc2)cn1
• InChI: InChI=1S/C25H31N5O5S/c1-36-24-27-15-19(16-28-24)7-3-2-4-9-22(32)30-21(8-5-6-14-26-25(34)35)23(33)29-20-12-10-18(17-31)11-13-20/h10-13,15-16,21,26,31H,2,4-6,8-9,14,17H2,1H3,(H,29,33)(H,30,32)(H,34,35)
• InChIKey: WHZZFTRFRHEFFW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 153.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid?

The IUPAC name of [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid (CID 170163388) is [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid?

The canonical SMILES for [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid is CSc1ncc(C#CCCCC(=O)NC(CCCCNC(=O)O)C(=O)Nc2ccc(CO)cc2)cn1.

What is the InChIKey of [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid?

The InChIKey is WHZZFTRFRHEFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-36-24-27-15-19(16-28-24)7-3-2-4-9-22(32)30-21(8-5-6-14-26-25(34)35)23(33)29-20-12-10-18(17-31)11-13-20/h10-13,15-16,21,26,31H,2,4-6,8-9,14,17H2,1H3,(H,29,33)(H,30,32)(H,34,35).

What are the key properties of [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid?

[6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid has a molecular weight of 513.62 g/mol, XLogP of 2.77, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(hydroxymethyl)anilino]-5-[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 170163388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).