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

C16H25F3N4O2 — CID 131985680

IUPACtert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
SMILESCCC(CN(C)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F3N4O2/c1-7-12(23(6)14(24)25-15(2,3)4)10-22(5)13-20-8-11(9-21-13)16(17,18)19/h8-9,12H,7,10H2,1-6H3
InChIKeyCOFSITADQMJKAN-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.58
Rot. Bonds5

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

tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate (PubChem CID 131985680) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
PubChem CID131985680
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Nametert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
SMILESCCC(CN(C)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F3N4O2/c1-7-12(23(6)14(24)25-15(2,3)4)10-22(5)13-20-8-11(9-21-13)16(17,18)19/h8-9,12H,7,10H2,1-6H3
InChIKeyCOFSITADQMJKAN-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
N-[1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N,6-dimethyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 131985650
ethyl 2-[(5-tert-butylpyrimidin-2-yl)-methylamino]acetate
CID 58333113
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
1-aminopropan-2-one;ethane;N-(3-methylpentyl)-N-propyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 171493692
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N,N-bis[1-(dimethylamino)propyl]carbamate
CID 87532205
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate (CID 131985680) is tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate is CCC(CN(C)c1ncc(C(F)(F)F)cn1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is COFSITADQMJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-7-12(23(6)14(24)25-15(2,3)4)10-22(5)13-20-8-11(9-21-13)16(17,18)19/h8-9,12H,7,10H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate?
tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 362.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 131985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).