1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one

C23H21ClFN5O2 — CID 134291117

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one (PubChem CID 134291117) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
• PubChem CID: 134291117
• Molecular Formula: C23H21ClFN5O2
• Molecular Weight: 453.91 g/mol
• Exact Mass: 453.14
• IUPAC Name: 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
• SMILES: COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(-c3ccnn3C)ccc2C)nc1=O
• InChI: InChI=1S/C23H21ClFN5O2/c1-14-4-5-16(20-6-7-26-29(20)2)10-19(14)27-23-28-22(31)21(32-3)13-30(23)12-15-8-17(24)11-18(25)9-15/h4-11,13H,12H2,1-3H3,(H,27,28,31)
• InChIKey: IQULMUGCIUIYAV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.91
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one (CID 134291117) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one.

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

The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(-c3ccnn3C)ccc2C)nc1=O.

What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one?

The InChIKey is IQULMUGCIUIYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-14-4-5-16(20-6-7-26-29(20)2)10-19(14)27-23-28-22(31)21(32-3)13-30(23)12-15-8-17(24)11-18(25)9-15/h4-11,13H,12H2,1-3H3,(H,27,28,31).

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

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one has a molecular weight of 453.91 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).