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

C25H25Cl2F3N6O3 — CID 170961164

IUPAC3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNCCO1.Cl
InChIInChI=1S/C25H24ClF3N6O3.ClH/c1-15-6-17(26)8-20(19(15)9-18-10-30-3-5-38-18)23-21-7-16(12-35(21)32-14-31-23)11-34-22(36)2-4-33(24(34)37)13-25(27,28)29;/h2,4,6-8,12,14,18,30H,3,5,9-11,13H2,1H3;1H
InChIKeyWOVNXCZPPDNJOY-UHFFFAOYSA-N
MW585.41 g/mol
LogP3.24
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride (PubChem CID 170961164) has the molecular formula C25H25Cl2F3N6O3 and a molecular weight of 585.41 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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride.

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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
PubChem CID170961164
Molecular FormulaC25H25Cl2F3N6O3
Molecular Weight585.41 g/mol
Exact Mass584.13
IUPAC Name3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNCCO1.Cl
InChIInChI=1S/C25H24ClF3N6O3.ClH/c1-15-6-17(26)8-20(19(15)9-18-10-30-3-5-38-18)23-21-7-16(12-35(21)32-14-31-23)11-34-22(36)2-4-33(24(34)37)13-25(27,28)29;/h2,4,6-8,12,14,18,30H,3,5,9-11,13H2,1H3;1H
InChIKeyWOVNXCZPPDNJOY-UHFFFAOYSA-N
XLogP3.24
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.41
LogP ≤ 53.24
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride 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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride (CID 170961164) is 3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride.
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNCCO1.Cl.
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
The InChIKey is WOVNXCZPPDNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3.ClH/c1-15-6-17(26)8-20(19(15)9-18-10-30-3-5-38-18)23-21-7-16(12-35(21)32-14-31-23)11-34-22(36)2-4-33(24(34)37)13-25(27,28)29;/h2,4,6-8,12,14,18,30H,3,5,9-11,13H2,1H3;1H.
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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride?
3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride has a molecular weight of 585.41 g/mol, XLogP of 3.24, 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-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 170961164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).