6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C27H28FN5O3 — CID 24861600

About 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 24861600) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• PubChem CID: 24861600
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
• SMILES: COc1ccc(Cn2c(NCc3c(C)cc(C)nc3N)cc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C27H28FN5O3/c1-17-12-18(2)31-26(29)23(17)14-30-24-13-25(34)33(16-19-4-8-21(28)9-5-19)27(35)32(24)15-20-6-10-22(36-3)11-7-20/h4-13,30H,14-16H2,1-3H3,(H2,29,31)
• InChIKey: WKVPRZMQCJYIRO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 104.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The IUPAC name of 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 24861600) is 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(NCc3c(C)cc(C)nc3N)cc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.

What is the InChIKey of 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

The InChIKey is WKVPRZMQCJYIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-17-12-18(2)31-26(29)23(17)14-30-24-13-25(34)33(16-19-4-8-21(28)9-5-19)27(35)32(24)15-20-6-10-22(36-3)11-7-20/h4-13,30H,14-16H2,1-3H3,(H2,29,31).

What are the key properties of 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?

6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 489.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-amino-4,6-dimethyl-3-pyridinyl)methylamino]-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24861600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).