3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione

C30H27FIN5O2S — CID 142079287

About 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 142079287) has the molecular formula C30H27FIN5O2S and a molecular weight of 667.55 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 142079287
• Molecular Formula: C30H27FIN5O2S
• Molecular Weight: 667.55 g/mol
• Exact Mass: 667.09
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione
• SMILES: Cc1c(-c2csc(NCc3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1I
• InChI: InChI=1S/C30H27FIN5O2S/c1-19-27(26-18-40-29(35-26)34-15-20-9-4-2-5-10-20)28(38)37(17-25(33)21-11-6-3-7-12-21)30(39)36(19)16-22-23(31)13-8-14-24(22)32/h2-14,18,25H,15-17,33H2,1H3,(H,34,35)/t25-/m0/s1
• InChIKey: DQPKDXVJYZFYMG-VWLOTQADSA-N
• XLogP: 5.55
• TPSA: 94.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 142079287) is 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(-c2csc(NCc3ccccc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1I.

What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione?

The InChIKey is DQPKDXVJYZFYMG-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27FIN5O2S/c1-19-27(26-18-40-29(35-26)34-15-20-9-4-2-5-10-20)28(38)37(17-25(33)21-11-6-3-7-12-21)30(39)36(19)16-22-23(31)13-8-14-24(22)32/h2-14,18,25H,15-17,33H2,1H3,(H,34,35)/t25-/m0/s1.

What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione?

3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 667.55 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-(benzylamino)-1,3-thiazol-4-yl]-1-[(2-fluoro-6-iodophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 142079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).