2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

C22H26ClN5O2 — CID 110084840

IUPAC2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(CC(=O)N3CCC3)CC2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O2/c1-15-19(22(30)26-18-5-3-17(23)4-6-18)13-24-21(25-15)16-7-11-27(12-8-16)14-20(29)28-9-2-10-28/h3-6,13,16H,2,7-12,14H2,1H3,(H,26,30)
InChIKeyQFTBIWJHXODTEQ-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.10
Rot. Bonds5

About 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110084840) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID110084840
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCc1nc(C2CCN(CC(=O)N3CCC3)CC2)ncc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O2/c1-15-19(22(30)26-18-5-3-17(23)4-6-18)13-24-21(25-15)16-7-11-27(12-8-16)14-20(29)28-9-2-10-28/h3-6,13,16H,2,7-12,14H2,1H3,(H,26,30)
InChIKeyQFTBIWJHXODTEQ-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (CID 110084840) is 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is Cc1nc(C2CCN(CC(=O)N3CCC3)CC2)ncc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is QFTBIWJHXODTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-15-19(22(30)26-18-5-3-17(23)4-6-18)13-24-21(25-15)16-7-11-27(12-8-16)14-20(29)28-9-2-10-28/h3-6,13,16H,2,7-12,14H2,1H3,(H,26,30).
What are the key properties of 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110084840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).