2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C18H17N5O4S — CID 46304510

About 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 46304510) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 46304510
• Molecular Formula: C18H17N5O4S
• Molecular Weight: 399.43 g/mol
• Exact Mass: 399.10
• IUPAC Name: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1cc(C)n(C(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)n1
• InChI: InChI=1S/C18H17N5O4S/c1-10-7-11(2)22(18(25)19-10)12(3)16(24)21-17-20-15(9-28-17)13-5-4-6-14(8-13)23(26)27/h4-9,12H,1-3H3,(H,20,21,24)
• InChIKey: LPLVBQOVMSPEEN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 120.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.43
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 46304510) is 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1cc(C)n(C(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)n1.

What is the InChIKey of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is LPLVBQOVMSPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-10-7-11(2)22(18(25)19-10)12(3)16(24)21-17-20-15(9-28-17)13-5-4-6-14(8-13)23(26)27/h4-9,12H,1-3H3,(H,20,21,24).

What are the key properties of 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 399.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 46304510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).