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

C13H20F3N5O2 — CID 175337404

IUPACtert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc(N)nc(N)c1C(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)19-6-4-5-7-8(13(14,15)16)9(17)21-10(18)20-7/h4-6H2,1-3H3,(H,19,22)(H4,17,18,20,21)
InChIKeyFWMICAUCDCJWKQ-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.12
Rot. Bonds4

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

tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate (PubChem CID 175337404) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
PubChem CID175337404
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Nametert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc(N)nc(N)c1C(F)(F)F
InChIInChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)19-6-4-5-7-8(13(14,15)16)9(17)21-10(18)20-7/h4-6H2,1-3H3,(H,19,22)(H4,17,18,20,21)
InChIKeyFWMICAUCDCJWKQ-UHFFFAOYSA-N
XLogP2.12
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.12
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-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-[[5-amino-2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate
CID 39733664
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
tert-butyl N-[3-(5-bromo-1,3-thiazol-4-yl)propyl]carbamate
CID 142484370
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 70923387
tert-butyl N-[3-[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]propyl]carbamate
CID 90950205
tert-butyl N-[3-(2-amino-6-butoxy-7H-purin-8-yl)propyl]carbamate
CID 67262401
tert-butyl N-[2-[[5-amino-6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]carbamate
CID 39733654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate (CID 175337404) is tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nc(N)nc(N)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate?
The InChIKey is FWMICAUCDCJWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-12(2,3)23-11(22)19-6-4-5-7-8(13(14,15)16)9(17)21-10(18)20-7/h4-6H2,1-3H3,(H,19,22)(H4,17,18,20,21).
What are the key properties of tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate?
tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate has a molecular weight of 335.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,6-diamino-5-(trifluoromethyl)pyrimidin-4-yl]propyl]carbamate is sourced from PubChem (CID 175337404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).