3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine

C26H47N5 — CID 170578259

IUPAC3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
SMILESCC(C)N1CCC(C2CN(C)C2)C1.CC(C)c1cnc(N2CCC(C(C)C)CC2)nc1
InChIInChI=1S/C15H25N3.C11H22N2/c1-11(2)13-5-7-18(8-6-13)15-16-9-14(10-17-15)12(3)4;1-9(2)13-5-4-10(8-13)11-6-12(3)7-11/h9-13H,5-8H2,1-4H3;9-11H,4-8H2,1-3H3
InChIKeyLBYKLRDGWZHCON-UHFFFAOYSA-N
MW429.70 g/mol
LogP4.75
Rot. Bonds5

About 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine

3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine (PubChem CID 170578259) has the molecular formula C26H47N5 and a molecular weight of 429.70 g/mol. Its IUPAC name is 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
PubChem CID170578259
Molecular FormulaC26H47N5
Molecular Weight429.70 g/mol
Exact Mass429.38
IUPAC Name3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
SMILESCC(C)N1CCC(C2CN(C)C2)C1.CC(C)c1cnc(N2CCC(C(C)C)CC2)nc1
InChIInChI=1S/C15H25N3.C11H22N2/c1-11(2)13-5-7-18(8-6-13)15-16-9-14(10-17-15)12(3)4;1-9(2)13-5-4-10(8-13)11-6-12(3)7-11/h9-13H,5-8H2,1-4H3;9-11H,4-8H2,1-3H3
InChIKeyLBYKLRDGWZHCON-UHFFFAOYSA-N
XLogP4.75
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.70
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine?
The IUPAC name of 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine (CID 170578259) is 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine is CC(C)N1CCC(C2CN(C)C2)C1.CC(C)c1cnc(N2CCC(C(C)C)CC2)nc1.
What is the InChIKey of 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine?
The InChIKey is LBYKLRDGWZHCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.C11H22N2/c1-11(2)13-5-7-18(8-6-13)15-16-9-14(10-17-15)12(3)4;1-9(2)13-5-4-10(8-13)11-6-12(3)7-11/h9-13H,5-8H2,1-4H3;9-11H,4-8H2,1-3H3.
What are the key properties of 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine?
3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine has a molecular weight of 429.70 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylazetidin-3-yl)-1-propan-2-ylpyrrolidine;5-propan-2-yl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 170578259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).