1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one

C20H17ClFN5O2 — CID 134291075

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one (PubChem CID 134291075) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
• PubChem CID: 134291075
• Molecular Formula: C20H17ClFN5O2
• Molecular Weight: 413.84 g/mol
• Exact Mass: 413.11
• IUPAC Name: 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one
• SMILES: COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3[nH]ncc3cc2C)nc1=O
• InChI: InChI=1S/C20H17ClFN5O2/c1-11-5-13-8-23-26-17(13)7-16(11)24-20-25-19(28)18(29-2)10-27(20)9-12-3-4-15(22)14(21)6-12/h3-8,10H,9H2,1-2H3,(H,23,26)(H,24,25,28)
• InChIKey: VGZNNKYJSWIVOU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?

The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one (CID 134291075) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one.

What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?

The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc3[nH]ncc3cc2C)nc1=O.

What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?

The InChIKey is VGZNNKYJSWIVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-11-5-13-8-23-26-17(13)7-16(11)24-20-25-19(28)18(29-2)10-27(20)9-12-3-4-15(22)14(21)6-12/h3-8,10H,9H2,1-2H3,(H,23,26)(H,24,25,28).

What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one?

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one has a molecular weight of 413.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indazol-6-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).