3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione

C30H28ClFN6O4 — CID 170961121

About 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione

3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 170961121) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione
• PubChem CID: 170961121
• Molecular Formula: C30H28ClFN6O4
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.18
• IUPAC Name: 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione
• SMILES: COc1ccc(CN2CCOC(Cc3c(F)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)cc[nH]c5=O)cc34)C2)cc1
• InChI: InChI=1S/C30H28ClFN6O4/c1-41-22-4-2-19(3-5-22)14-36-8-9-42-23(17-36)13-24-25(11-21(31)12-26(24)32)29-27-10-20(16-38(27)35-18-34-29)15-37-28(39)6-7-33-30(37)40/h2-7,10-12,16,18,23H,8-9,13-15,17H2,1H3,(H,33,40)
• InChIKey: TXDJVSOTGYJZHI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione (CID 170961121) is 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione is COc1ccc(CN2CCOC(Cc3c(F)cc(Cl)cc3-c3ncnn4cc(Cn5c(=O)cc[nH]c5=O)cc34)C2)cc1.

What is the InChIKey of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?

The InChIKey is TXDJVSOTGYJZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O4/c1-41-22-4-2-19(3-5-22)14-36-8-9-42-23(17-36)13-24-25(11-21(31)12-26(24)32)29-27-10-20(16-38(27)35-18-34-29)15-37-28(39)6-7-33-30(37)40/h2-7,10-12,16,18,23H,8-9,13-15,17H2,1H3,(H,33,40).

What are the key properties of 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?

3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 591.04 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-fluoro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170961121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).