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

C11H17N3O3 — CID 155286035

IUPACtert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid
SMILESCOc1cnc(CN(C(=O)O)C(C)(C)C)nc1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)14(10(15)16)7-9-12-5-8(17-4)6-13-9/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyDVJQBXRXVUVZLU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.76
Rot. Bonds3

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

tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid (PubChem CID 155286035) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid
PubChem CID155286035
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid
SMILESCOc1cnc(CN(C(=O)O)C(C)(C)C)nc1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)14(10(15)16)7-9-12-5-8(17-4)6-13-9/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyDVJQBXRXVUVZLU-UHFFFAOYSA-N
XLogP1.76
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid?
The IUPAC name of tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid (CID 155286035) is tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid?
The canonical SMILES for tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid is COc1cnc(CN(C(=O)O)C(C)(C)C)nc1.
What is the InChIKey of tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid?
The InChIKey is DVJQBXRXVUVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)14(10(15)16)7-9-12-5-8(17-4)6-13-9/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid?
tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid has a molecular weight of 239.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5-methoxypyrimidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 155286035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).