tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

C14H21F3N4O2 — CID 137473925

IUPACtert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N4O2/c1-9(21(5)12(22)23-13(2,3)4)6-18-11-19-7-10(8-20-11)14(15,16)17/h7-9H,6H2,1-5H3,(H,18,19,20)/t9-/m0/s1
InChIKeyDPXLJKDCJJPPPK-VIFPVBQESA-N
MW334.34 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 137473925) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID137473925
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N4O2/c1-9(21(5)12(22)23-13(2,3)4)6-18-11-19-7-10(8-20-11)14(15,16)17/h7-9H,6H2,1-5H3,(H,18,19,20)/t9-/m0/s1
InChIKeyDPXLJKDCJJPPPK-VIFPVBQESA-N
XLogP3.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-[1-(5-aminopyrimidin-2-yl)ethyl]carbamate
CID 170912230
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate
CID 2726949
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265874
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
CID 58367398
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723
tert-Butyl 2-(((5-fluoropyrimidin-2-yl)amino)methyl)pyrrolidine-1-carboxylate
CID 60137513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 137473925) is tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](CNc1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is DPXLJKDCJJPPPK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-9(21(5)12(22)23-13(2,3)4)6-18-11-19-7-10(8-20-11)14(15,16)17/h7-9H,6H2,1-5H3,(H,18,19,20)/t9-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 334.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 137473925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).