4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde

C24H22ClN5O2 — CID 71502664

About 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde

4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde (PubChem CID 71502664) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde
• PubChem CID: 71502664
• Molecular Formula: C24H22ClN5O2
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.15
• IUPAC Name: 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde
• SMILES: Cc1cc(N2C[C@H](c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c(-c2ncccn2)c(C=O)n1
• InChI: InChI=1S/C24H22ClN5O2/c1-14-10-20(22(19(13-31)28-14)23-26-8-3-9-27-23)30-12-16(5-4-15(30)2)24-29-18-11-17(25)6-7-21(18)32-24/h3,6-11,13,15-16H,4-5,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LTUMXKADRUTBHJ-HZPDHXFCSA-N
• XLogP: 5.23
• TPSA: 85.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde?

The IUPAC name of 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde (CID 71502664) is 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde.

What is the SMILES notation for 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde?

The canonical SMILES for 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde is Cc1cc(N2C[C@H](c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c(-c2ncccn2)c(C=O)n1.

What is the InChIKey of 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde?

The InChIKey is LTUMXKADRUTBHJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-14-10-20(22(19(13-31)28-14)23-26-8-3-9-27-23)30-12-16(5-4-15(30)2)24-29-18-11-17(25)6-7-21(18)32-24/h3,6-11,13,15-16H,4-5,12H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde?

4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde has a molecular weight of 447.93 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-6-methyl-3-pyrimidin-2-ylpyridine-2-carbaldehyde is sourced from PubChem (CID 71502664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).