5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine

C12H19BrN4O — CID 114121049

IUPAC5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine
SMILESCCOC1CC(Nc2nc(N)ncc2Br)C1(C)C
InChIInChI=1S/C12H19BrN4O/c1-4-18-9-5-8(12(9,2)3)16-10-7(13)6-15-11(14)17-10/h6,8-9H,4-5H2,1-3H3,(H3,14,15,16,17)
InChIKeyLQBULJPYIBLRLG-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.44
Rot. Bonds4

About 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine

5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine (PubChem CID 114121049) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine
PubChem CID114121049
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine
SMILESCCOC1CC(Nc2nc(N)ncc2Br)C1(C)C
InChIInChI=1S/C12H19BrN4O/c1-4-18-9-5-8(12(9,2)3)16-10-7(13)6-15-11(14)17-10/h6,8-9H,4-5H2,1-3H3,(H3,14,15,16,17)
InChIKeyLQBULJPYIBLRLG-UHFFFAOYSA-N
XLogP2.44
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine (CID 114121049) is 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine is CCOC1CC(Nc2nc(N)ncc2Br)C1(C)C.
What is the InChIKey of 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine?
The InChIKey is LQBULJPYIBLRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-4-18-9-5-8(12(9,2)3)16-10-7(13)6-15-11(14)17-10/h6,8-9H,4-5H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine?
5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine has a molecular weight of 315.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-ethoxy-2,2-dimethylcyclobutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114121049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).