tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate

C27H28Cl2N6O5 — CID 170961531

IUPACtert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2c(Cl)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)cc[nH]c4=O)cc23)C1
InChIInChI=1S/C27H28Cl2N6O5/c1-27(2,3)40-26(38)33-6-7-39-18(14-33)11-19-20(9-17(28)10-21(19)29)24-22-8-16(13-35(22)32-15-31-24)12-34-23(36)4-5-30-25(34)37/h4-5,8-10,13,15,18H,6-7,11-12,14H2,1-3H3,(H,30,37)
InChIKeyVBMGCZANCFUPOI-UHFFFAOYSA-N
MW587.46 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate (PubChem CID 170961531) has the molecular formula C27H28Cl2N6O5 and a molecular weight of 587.46 g/mol. Its IUPAC name is tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
PubChem CID170961531
Molecular FormulaC27H28Cl2N6O5
Molecular Weight587.46 g/mol
Exact Mass586.15
IUPAC Nametert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cc2c(Cl)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)cc[nH]c4=O)cc23)C1
InChIInChI=1S/C27H28Cl2N6O5/c1-27(2,3)40-26(38)33-6-7-39-18(14-33)11-19-20(9-17(28)10-21(19)29)24-22-8-16(13-35(22)32-15-31-24)12-34-23(36)4-5-30-25(34)37/h4-5,8-10,13,15,18H,6-7,11-12,14H2,1-3H3,(H,30,37)
InChIKeyVBMGCZANCFUPOI-UHFFFAOYSA-N
XLogP3.78
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961493
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
CID 174209071
tert-butyl 2-[[3-chloro-2-(2-methyl-1,3-oxazol-5-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773306
tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961030
1-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-5-fluoro-3-methylpyrimidine-2,4-dione
CID 170961154
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773376
tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
CID 176912813
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2R)-2-[[3-chloro-4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate (CID 170961531) is tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2c(Cl)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)cc[nH]c4=O)cc23)C1.
What is the InChIKey of tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate?
The InChIKey is VBMGCZANCFUPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O5/c1-27(2,3)40-26(38)33-6-7-39-18(14-33)11-19-20(9-17(28)10-21(19)29)24-22-8-16(13-35(22)32-15-31-24)12-34-23(36)4-5-30-25(34)37/h4-5,8-10,13,15,18H,6-7,11-12,14H2,1-3H3,(H,30,37).
What are the key properties of tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 587.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170961531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).