2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C22H21Cl2N5O5 — CID 146665717

About 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 146665717) has the molecular formula C22H21Cl2N5O5 and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• PubChem CID: 146665717
• Molecular Formula: C22H21Cl2N5O5
• Molecular Weight: 506.35 g/mol
• Exact Mass: 505.09
• IUPAC Name: 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
• SMILES: C[C@H]1CC[C@H](c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)CN1C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H21Cl2N5O5/c1-11-3-4-13(9-29(11)21(32)12-5-6-15(23)16(24)7-12)19-27-17(18(30)22(33)28(19)2)20(31)26-14-8-25-34-10-14/h5-8,10-11,13,30H,3-4,9H2,1-2H3,(H,26,31)/t11-,13-/m0/s1
• InChIKey: UDRDMIBKRDJJCO-AAEUAGOBSA-N
• XLogP: 3.44
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The IUPAC name of 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 146665717) is 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

What is the SMILES notation for 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The canonical SMILES for 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@H]1CC[C@H](c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)CN1C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

The InChIKey is UDRDMIBKRDJJCO-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H21Cl2N5O5/c1-11-3-4-13(9-29(11)21(32)12-5-6-15(23)16(24)7-12)19-27-17(18(30)22(33)28(19)2)20(31)26-14-8-25-34-10-14/h5-8,10-11,13,30H,3-4,9H2,1-2H3,(H,26,31)/t11-,13-/m0/s1.

What are the key properties of 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?

2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 506.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-1-(3,4-dichlorobenzoyl)-6-methylpiperidin-3-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 146665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).