tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid

C13H20FN3O2 — CID 118340216

IUPACtert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid
SMILESCC(C)(F)c1ncncc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20FN3O2/c1-12(2,3)17(11(18)19)7-9-6-15-8-16-10(9)13(4,5)14/h6,8H,7H2,1-5H3,(H,18,19)
InChIKeyHCZOJWHOXCIIKL-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid

tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid (PubChem CID 118340216) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid
PubChem CID118340216
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Nametert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid
SMILESCC(C)(F)c1ncncc1CN(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H20FN3O2/c1-12(2,3)17(11(18)19)7-9-6-15-8-16-10(9)13(4,5)14/h6,8H,7H2,1-5H3,(H,18,19)
InChIKeyHCZOJWHOXCIIKL-UHFFFAOYSA-N
XLogP2.96
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid (CID 118340216) is tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid is CC(C)(F)c1ncncc1CN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid?
The InChIKey is HCZOJWHOXCIIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-12(2,3)17(11(18)19)7-9-6-15-8-16-10(9)13(4,5)14/h6,8H,7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid?
tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid has a molecular weight of 269.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methyl]carbamic acid is sourced from PubChem (CID 118340216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).