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

C25H24ClF3N6O3 — CID 170961071

IUPAC3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1C[C@@H]1CNCCO1
InChIInChI=1S/C25H24ClF3N6O3/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/t18-/m1/s1
InChIKeyLABWJHRHTLDQEC-GOSISDBHSA-N
MW548.95 g/mol
LogP2.82
Rot. Bonds6

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

3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 170961071) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID170961071
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1C[C@@H]1CNCCO1
InChIInChI=1S/C25H24ClF3N6O3/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/t18-/m1/s1
InChIKeyLABWJHRHTLDQEC-GOSISDBHSA-N
XLogP2.82
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-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-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 170961071) is 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1C[C@@H]1CNCCO1.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is LABWJHRHTLDQEC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/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/t18-/m1/s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 548.95 g/mol, XLogP of 2.82, 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-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170961071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).