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

C21H18ClFN4O2 — CID 134291581

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

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (PubChem CID 134291581) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
• PubChem CID: 134291581
• Molecular Formula: C21H18ClFN4O2
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.11
• IUPAC Name: 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
• SMILES: COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C)cc3[nH]ccc23)nc1=O
• InChI: InChI=1S/C21H18ClFN4O2/c1-12-5-17-16(3-4-24-17)18(6-12)25-21-26-20(28)19(29-2)11-27(21)10-13-7-14(22)9-15(23)8-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28)
• InChIKey: DMCSOMJDIWVOTJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one (CID 134291581) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one.

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

The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(C)cc3[nH]ccc23)nc1=O.

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

The InChIKey is DMCSOMJDIWVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-12-5-17-16(3-4-24-17)18(6-12)25-21-26-20(28)19(29-2)11-27(21)10-13-7-14(22)9-15(23)8-13/h3-9,11,24H,10H2,1-2H3,(H,25,26,28).

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

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one has a molecular weight of 412.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).