2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide

C22H23N7O2S — CID 46954858

About 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide

2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide (PubChem CID 46954858) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide
• PubChem CID: 46954858
• Molecular Formula: C22H23N7O2S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.16
• IUPAC Name: 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide
• SMILES: Cc1cc(-c2cnc(NCCNC(=O)c3cnc(C)nc3C)nc2-c2ccc(C)s2)on1
• InChI: InChI=1S/C22H23N7O2S/c1-12-9-18(31-29-12)17-11-26-22(28-20(17)19-6-5-13(2)32-19)24-8-7-23-21(30)16-10-25-15(4)27-14(16)3/h5-6,9-11H,7-8H2,1-4H3,(H,23,30)(H,24,26,28)
• InChIKey: KYSVLVTZDAPMHG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide?

The IUPAC name of 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide (CID 46954858) is 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide?

The canonical SMILES for 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide is Cc1cc(-c2cnc(NCCNC(=O)c3cnc(C)nc3C)nc2-c2ccc(C)s2)on1.

What is the InChIKey of 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide?

The InChIKey is KYSVLVTZDAPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-12-9-18(31-29-12)17-11-26-22(28-20(17)19-6-5-13(2)32-19)24-8-7-23-21(30)16-10-25-15(4)27-14(16)3/h5-6,9-11H,7-8H2,1-4H3,(H,23,30)(H,24,26,28).

What are the key properties of 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide?

2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-N-[2-[[5-(3-methyl-1,2-oxazol-5-yl)-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46954858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).