tert-butyl 5-aminopyrimidine-2-carboxylate

C9H13N3O2 — CID 18616345

IUPACtert-butyl 5-aminopyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(N)cn1
InChIInChI=1S/C9H13N3O2/c1-9(2,3)14-8(13)7-11-4-6(10)5-12-7/h4-5H,10H2,1-3H3
InChIKeyINFJLBMADSSSRW-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.01
Rot. Bonds1

About tert-butyl 5-aminopyrimidine-2-carboxylate

tert-butyl 5-aminopyrimidine-2-carboxylate (PubChem CID 18616345) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is tert-butyl 5-aminopyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-aminopyrimidine-2-carboxylate
PubChem CID18616345
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nametert-butyl 5-aminopyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(N)cn1
InChIInChI=1S/C9H13N3O2/c1-9(2,3)14-8(13)7-11-4-6(10)5-12-7/h4-5H,10H2,1-3H3
InChIKeyINFJLBMADSSSRW-UHFFFAOYSA-N
XLogP1.01
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-aminopyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 5-aminopyrimidine-2-carboxylate (CID 18616345) is tert-butyl 5-aminopyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-aminopyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-aminopyrimidine-2-carboxylate is CC(C)(C)OC(=O)c1ncc(N)cn1.
What is the InChIKey of tert-butyl 5-aminopyrimidine-2-carboxylate?
The InChIKey is INFJLBMADSSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-9(2,3)14-8(13)7-11-4-6(10)5-12-7/h4-5H,10H2,1-3H3.
What are the key properties of tert-butyl 5-aminopyrimidine-2-carboxylate?
tert-butyl 5-aminopyrimidine-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-aminopyrimidine-2-carboxylate is sourced from PubChem (CID 18616345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).