1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H30FN5O4 — CID 46903762

About 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 46903762) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 46903762
• Molecular Formula: C22H30FN5O4
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.23
• IUPAC Name: 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccc(N4CCN(C)CC4)cc3F)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H30FN5O4/c1-14-13-28(22(31)25-21(14)30)20-10-18(29)19(32-20)12-24-11-15-3-4-16(9-17(15)23)27-7-5-26(2)6-8-27/h3-4,9,13,18-20,24,29H,5-8,10-12H2,1-2H3,(H,25,30,31)/t18-,19+,20+/m0/s1
• InChIKey: CFAPBWXWSGHJEQ-XUVXKRRUSA-N
• XLogP: 0.17
• TPSA: 102.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 46903762) is 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccc(N4CCN(C)CC4)cc3F)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is CFAPBWXWSGHJEQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-14-13-28(22(31)25-21(14)30)20-10-18(29)19(32-20)12-24-11-15-3-4-16(9-17(15)23)27-7-5-26(2)6-8-27/h3-4,9,13,18-20,24,29H,5-8,10-12H2,1-2H3,(H,25,30,31)/t18-,19+,20+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 447.51 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 46903762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).