tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate

C21H26F3N5O3 — CID 171805470

IUPACtert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
SMILESCN(C)Cc1ccc2c(c1)c1nc(CNC(=O)OC(C)(C)C)[nH]c(=O)c1n2CC(F)(F)F
InChIInChI=1S/C21H26F3N5O3/c1-20(2,3)32-19(31)25-9-15-26-16-13-8-12(10-28(4)5)6-7-14(13)29(11-21(22,23)24)17(16)18(30)27-15/h6-8H,9-11H2,1-5H3,(H,25,31)(H,26,27,30)
InChIKeyDSEHEBMKWNIRBZ-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate

tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate (PubChem CID 171805470) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
PubChem CID171805470
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Nametert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
SMILESCN(C)Cc1ccc2c(c1)c1nc(CNC(=O)OC(C)(C)C)[nH]c(=O)c1n2CC(F)(F)F
InChIInChI=1S/C21H26F3N5O3/c1-20(2,3)32-19(31)25-9-15-26-16-13-8-12(10-28(4)5)6-7-14(13)29(11-21(22,23)24)17(16)18(30)27-15/h6-8H,9-11H2,1-5H3,(H,25,31)(H,26,27,30)
InChIKeyDSEHEBMKWNIRBZ-UHFFFAOYSA-N
XLogP3.53
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate with MolForge

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Related Compounds

2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N,N-dimethylacetamide
CID 171805391
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
CID 171805170
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
CID 177179888
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720
tert-butyl N-[2-[[4,6-bis(trifluoromethyl)-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]carbamate
CID 86724847
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
tert-butyl N-[(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]carbamate;propane
CID 142482212
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate (CID 171805470) is tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate is CN(C)Cc1ccc2c(c1)c1nc(CNC(=O)OC(C)(C)C)[nH]c(=O)c1n2CC(F)(F)F.
What is the InChIKey of tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate?
The InChIKey is DSEHEBMKWNIRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-20(2,3)32-19(31)25-9-15-26-16-13-8-12(10-28(4)5)6-7-14(13)29(11-21(22,23)24)17(16)18(30)27-15/h6-8H,9-11H2,1-5H3,(H,25,31)(H,26,27,30).
What are the key properties of tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate?
tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate has a molecular weight of 453.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate is sourced from PubChem (CID 171805470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).