tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid

C11H14N4O2 — CID 68681996

IUPACtert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ncc(C#N)cn1)C(=O)O
InChIInChI=1S/C11H14N4O2/c1-11(2,3)15(10(16)17)7-9-13-5-8(4-12)6-14-9/h5-6H,7H2,1-3H3,(H,16,17)
InChIKeyUNOABZBEIMXROI-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid

tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid (PubChem CID 68681996) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid
PubChem CID68681996
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nametert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ncc(C#N)cn1)C(=O)O
InChIInChI=1S/C11H14N4O2/c1-11(2,3)15(10(16)17)7-9-13-5-8(4-12)6-14-9/h5-6H,7H2,1-3H3,(H,16,17)
InChIKeyUNOABZBEIMXROI-UHFFFAOYSA-N
XLogP1.63
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid (CID 68681996) is tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid is CC(C)(C)N(Cc1ncc(C#N)cn1)C(=O)O.
What is the InChIKey of tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid?
The InChIKey is UNOABZBEIMXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,3)15(10(16)17)7-9-13-5-8(4-12)6-14-9/h5-6H,7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid?
tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid has a molecular weight of 234.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 68681996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).