tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate

C13H19ClF3N5O2 — CID 39733664

IUPACtert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Cl)nc(C(F)(F)F)c1N
InChIInChI=1S/C13H19ClF3N5O2/c1-12(2,3)24-11(23)20-6-4-5-19-9-7(18)8(13(15,16)17)21-10(14)22-9/h4-6,18H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyORXTUEROPUQPTG-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate

tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate (PubChem CID 39733664) has the molecular formula C13H19ClF3N5O2 and a molecular weight of 369.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
PubChem CID39733664
Molecular FormulaC13H19ClF3N5O2
Molecular Weight369.78 g/mol
Exact Mass369.12
IUPAC Nametert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(Cl)nc(C(F)(F)F)c1N
InChIInChI=1S/C13H19ClF3N5O2/c1-12(2,3)24-11(23)20-6-4-5-19-9-7(18)8(13(15,16)17)21-10(14)22-9/h4-6,18H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyORXTUEROPUQPTG-UHFFFAOYSA-N
XLogP3.06
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.06
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-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 88906604
tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate
CID 39733654
tert-butyl N-[3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 114518265
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
tert-butyl N-[3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 21080526
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
CID 175337404
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate (CID 39733664) is tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc(Cl)nc(C(F)(F)F)c1N.
What is the InChIKey of tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
The InChIKey is ORXTUEROPUQPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N5O2/c1-12(2,3)24-11(23)20-6-4-5-19-9-7(18)8(13(15,16)17)21-10(14)22-9/h4-6,18H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate has a molecular weight of 369.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 39733664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).