methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate

C13H20BrN3O2 — CID 66305837

IUPACmethyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1nc(C(=O)OC)nc(C(C)(C)C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-6-7-15-10-8(14)9(13(2,3)4)16-11(17-10)12(18)19-5/h6-7H2,1-5H3,(H,15,16,17)
InChIKeyZVCJXKNXTZAAKL-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate

methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate (PubChem CID 66305837) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate
PubChem CID66305837
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Namemethyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate
SMILESCCCNc1nc(C(=O)OC)nc(C(C)(C)C)c1Br
InChIInChI=1S/C13H20BrN3O2/c1-6-7-15-10-8(14)9(13(2,3)4)16-11(17-10)12(18)19-5/h6-7H2,1-5H3,(H,15,16,17)
InChIKeyZVCJXKNXTZAAKL-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate 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 methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate (CID 66305837) is methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate is CCCNc1nc(C(=O)OC)nc(C(C)(C)C)c1Br.
What is the InChIKey of methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate?
The InChIKey is ZVCJXKNXTZAAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-6-7-15-10-8(14)9(13(2,3)4)16-11(17-10)12(18)19-5/h6-7H2,1-5H3,(H,15,16,17).
What are the key properties of methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate?
methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate has a molecular weight of 330.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-tert-butyl-6-(propylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 66305837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).