tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate

C12H17ClF3N5O2 — CID 39733654

IUPACtert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(C(F)(F)F)nc(Cl)c1N
InChIInChI=1S/C12H17ClF3N5O2/c1-11(2,3)23-10(22)19-5-4-18-8-6(17)7(13)20-9(21-8)12(14,15)16/h4-5,17H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyGWUCORIHOMFPPN-UHFFFAOYSA-N
MW355.75 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 39733654) has the molecular formula C12H17ClF3N5O2 and a molecular weight of 355.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate
PubChem CID39733654
Molecular FormulaC12H17ClF3N5O2
Molecular Weight355.75 g/mol
Exact Mass355.10
IUPAC Nametert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(C(F)(F)F)nc(Cl)c1N
InChIInChI=1S/C12H17ClF3N5O2/c1-11(2,3)23-10(22)19-5-4-18-8-6(17)7(13)20-9(21-8)12(14,15)16/h4-5,17H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyGWUCORIHOMFPPN-UHFFFAOYSA-N
XLogP2.67
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.75
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 39733664
tert-butyl N-[2-[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]carbamate
CID 115674145
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 114518265
tert-butyl N-[2-[(5-amino-6-propoxypyrimidin-4-yl)amino]ethyl]carbamate
CID 104932898
tert-butyl N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]carbamate
CID 23404363
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
N-[2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 106767206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate (CID 39733654) is tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(C(F)(F)F)nc(Cl)c1N.
What is the InChIKey of tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate?
The InChIKey is GWUCORIHOMFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N5O2/c1-11(2,3)23-10(22)19-5-4-18-8-6(17)7(13)20-9(21-8)12(14,15)16/h4-5,17H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 355.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 39733654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).