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

C25H27ClN6O3 — CID 174207971

IUPAC3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(C)c4CC4CNCCO4)ncnn3c2)c1=O
InChIInChI=1S/C25H27ClN6O3/c1-3-30-6-4-23(33)31(25(30)34)13-17-9-22-24(28-15-29-32(22)14-17)21-10-18(26)8-16(2)20(21)11-19-12-27-5-7-35-19/h4,6,8-10,14-15,19,27H,3,5,7,11-13H2,1-2H3
InChIKeyHOTXHYHQEXPZTL-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.28
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-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-ethylpyrimidine-2,4-dione (PubChem CID 174207971) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 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-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
PubChem CID174207971
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
SMILESCCn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(C)c4CC4CNCCO4)ncnn3c2)c1=O
InChIInChI=1S/C25H27ClN6O3/c1-3-30-6-4-23(33)31(25(30)34)13-17-9-22-24(28-15-29-32(22)14-17)21-10-18(26)8-16(2)20(21)11-19-12-27-5-7-35-19/h4,6,8-10,14-15,19,27H,3,5,7,11-13H2,1-2H3
InChIKeyHOTXHYHQEXPZTL-UHFFFAOYSA-N
XLogP2.28
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione with MolForge

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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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione (CID 174207971) is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione is CCn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(C)c4CC4CNCCO4)ncnn3c2)c1=O.
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-ethylpyrimidine-2,4-dione?
The InChIKey is HOTXHYHQEXPZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-3-30-6-4-23(33)31(25(30)34)13-17-9-22-24(28-15-29-32(22)14-17)21-10-18(26)8-16(2)20(21)11-19-12-27-5-7-35-19/h4,6,8-10,14-15,19,27H,3,5,7,11-13H2,1-2H3.
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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione has a molecular weight of 494.98 g/mol, XLogP of 2.28, 6 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-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 174207971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).