1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one

C23H23Cl2N5O — CID 167370326

About 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one

1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 167370326) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 167370326
• Molecular Formula: C23H23Cl2N5O
• Molecular Weight: 456.38 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCC(c2nc(Nc3cc(Cl)cc(Cl)c3)cc(-c3cccnc3)n2)C1
• InChI: InChI=1S/C23H23Cl2N5O/c1-2-22(31)30-8-4-6-16(14-30)23-28-20(15-5-3-7-26-13-15)12-21(29-23)27-19-10-17(24)9-18(25)11-19/h3,5,7,9-13,16H,2,4,6,8,14H2,1H3,(H,27,28,29)
• InChIKey: MKZVWVASTDBDPQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one (CID 167370326) is 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2nc(Nc3cc(Cl)cc(Cl)c3)cc(-c3cccnc3)n2)C1.

What is the InChIKey of 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is MKZVWVASTDBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-2-22(31)30-8-4-6-16(14-30)23-28-20(15-5-3-7-26-13-15)12-21(29-23)27-19-10-17(24)9-18(25)11-19/h3,5,7,9-13,16H,2,4,6,8,14H2,1H3,(H,27,28,29).

What are the key properties of 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one?

1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 456.38 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-dichloroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 167370326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).