butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate

C12H14F6N4O2 — CID 2729323

IUPACbutyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N4O2/c1-2-3-7-24-9(23)22-10(11(13,14)15,12(16,17)18)21-8-19-5-4-6-20-8/h4-6H,2-3,7H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyVMFKJVAHWHVNJD-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.24
Rot. Bonds6

About butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate

butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate (PubChem CID 2729323) has the molecular formula C12H14F6N4O2 and a molecular weight of 360.26 g/mol. Its IUPAC name is butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate
PubChem CID2729323
Molecular FormulaC12H14F6N4O2
Molecular Weight360.26 g/mol
Exact Mass360.10
IUPAC Namebutyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N4O2/c1-2-3-7-24-9(23)22-10(11(13,14)15,12(16,17)18)21-8-19-5-4-6-20-8/h4-6H,2-3,7H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyVMFKJVAHWHVNJD-UHFFFAOYSA-N
XLogP3.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)-3-pyrimidin-2-ylurea
CID 658898
Ethyl 2,2,2-trifluoro-1-(2-pyrimidinylamino)-1-(trifluoromethyl)ethylcarbamate
CID 383573
Ethyl 2-((ethoxycarbonyl)amino)-3,3,3-trifluoro-2-(2-pyrimidinylamino)propanoate
CID 383677
N-[2,2,2-trifluoro-1-(2-pyrimidinylamino)-1-(trifluoromethyl)ethyl]propanamide
CID 1937332
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-pyrimidin-2-ylurea
CID 3565125
tert-Butyl pyrimidin-2-ylcarbamate
CID 10976384
Tert-butyl N-(pyrimidin-4-YL)carbamate
CID 86810506
2,2,2-trifluoroethyl N-(pyrimidin-2-yl)carbamate
CID 39871402
1-[3-(Pyrimidin-2-ylamino)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 47401544
1-[4-(Dimethylamino)pyrimidin-2-yl]-3-(2,2,3,3-tetrafluoropropyl)urea
CID 121590738
2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 138009312
1-Pyrimidin-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 1901269

Frequently Asked Questions

What is the IUPAC name of butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate (CID 2729323) is butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate is CCCCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
The InChIKey is VMFKJVAHWHVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N4O2/c1-2-3-7-24-9(23)22-10(11(13,14)15,12(16,17)18)21-8-19-5-4-6-20-8/h4-6H,2-3,7H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate?
butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate has a molecular weight of 360.26 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1,1,1,3,3,3-hexafluoro-2-(pyrimidin-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 2729323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).