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

C25H26ClFN6O3 — CID 170961141

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

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione (PubChem CID 170961141) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 170961141
• Molecular Formula: C25H26ClFN6O3
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CCF)c4=O)cc23)c1CC1CNCCO1
• InChI: InChI=1S/C25H26ClFN6O3/c1-16-8-18(26)10-21(20(16)11-19-12-28-4-7-36-19)24-22-9-17(14-33(22)30-15-29-24)13-32-23(34)2-5-31(6-3-27)25(32)35/h2,5,8-10,14-15,19,28H,3-4,6-7,11-13H2,1H3
• InChIKey: PCMQHSRBEPAKMS-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione (CID 170961141) is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CCF)c4=O)cc23)c1CC1CNCCO1.

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

The InChIKey is PCMQHSRBEPAKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-16-8-18(26)10-21(20(16)11-19-12-28-4-7-36-19)24-22-9-17(14-33(22)30-15-29-24)13-32-23(34)2-5-31(6-3-27)25(32)35/h2,5,8-10,14-15,19,28H,3-4,6-7,11-13H2,1H3.

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

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione has a molecular weight of 512.97 g/mol, XLogP of 2.23, 7 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-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2-fluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170961141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).