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2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C23H37N5O2 — CID 176982917

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(N2CCC(CCN3CC(O)C3)CC2)nc1
InChIInChI=1S/C23H37N5O2/c1-22(2)15-23(3,4)20(22)26-19(30)17-11-24-21(25-12-17)28-9-6-16(7-10-28)5-8-27-13-18(29)14-27/h11-12,16,18,20,29H,5-10,13-15H2,1-4H3,(H,26,30)
InChIKeyBRONLCCJMKDFCU-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 176982917) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
PubChem CID176982917
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
SMILESCC1(C)CC(C)(C)C1NC(=O)c1cnc(N2CCC(CCN3CC(O)C3)CC2)nc1
InChIInChI=1S/C23H37N5O2/c1-22(2)15-23(3,4)20(22)26-19(30)17-11-24-21(25-12-17)28-9-6-16(7-10-28)5-8-27-13-18(29)14-27/h11-12,16,18,20,29H,5-10,13-15H2,1-4H3,(H,26,30)
InChIKeyBRONLCCJMKDFCU-UHFFFAOYSA-N
XLogP2.31
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 176982917) is 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CC1(C)CC(C)(C)C1NC(=O)c1cnc(N2CCC(CCN3CC(O)C3)CC2)nc1.
What is the InChIKey of 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
The InChIKey is BRONLCCJMKDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-22(2)15-23(3,4)20(22)26-19(30)17-11-24-21(25-12-17)28-9-6-16(7-10-28)5-8-27-13-18(29)14-27/h11-12,16,18,20,29H,5-10,13-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?
2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 415.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxyazetidin-1-yl)ethyl]piperidin-1-yl]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176982917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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