2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine

C13H20ClN3O — CID 114120524

IUPAC2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine
SMILESCCOC1CC(Nc2cc(C)nc(Cl)n2)C1(C)C
InChIInChI=1S/C13H20ClN3O/c1-5-18-10-7-9(13(10,3)4)16-11-6-8(2)15-12(14)17-11/h6,9-10H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyZDKDQKPVJGJHCQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.05
Rot. Bonds4

About 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine

2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine (PubChem CID 114120524) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine
PubChem CID114120524
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine
SMILESCCOC1CC(Nc2cc(C)nc(Cl)n2)C1(C)C
InChIInChI=1S/C13H20ClN3O/c1-5-18-10-7-9(13(10,3)4)16-11-6-8(2)15-12(14)17-11/h6,9-10H,5,7H2,1-4H3,(H,15,16,17)
InChIKeyZDKDQKPVJGJHCQ-UHFFFAOYSA-N
XLogP3.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine (CID 114120524) is 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine is CCOC1CC(Nc2cc(C)nc(Cl)n2)C1(C)C.
What is the InChIKey of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine?
The InChIKey is ZDKDQKPVJGJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-5-18-10-7-9(13(10,3)4)16-11-6-8(2)15-12(14)17-11/h6,9-10H,5,7H2,1-4H3,(H,15,16,17).
What are the key properties of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine?
2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 114120524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).