methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C19H21N5O4S — CID 88923826

About methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 88923826) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 88923826
• Molecular Formula: C19H21N5O4S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.13
• IUPAC Name: methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: C#CCNc1nc(C)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)OC)c(C)n1
• InChI: InChI=1S/C19H21N5O4S/c1-5-8-20-19-22-11(2)15(12(3)23-19)17(26)24-13(18(27)28-4)10-21-16(25)14-7-6-9-29-14/h1,6-7,9,13H,8,10H2,2-4H3,(H,21,25)(H,24,26)(H,20,22,23)
• InChIKey: PWQIAQVRSBVUDF-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 88923826) is methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is C#CCNc1nc(C)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)OC)c(C)n1.

What is the InChIKey of methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is PWQIAQVRSBVUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-5-8-20-19-22-11(2)15(12(3)23-19)17(26)24-13(18(27)28-4)10-21-16(25)14-7-6-9-29-14/h1,6-7,9,13H,8,10H2,2-4H3,(H,21,25)(H,24,26)(H,20,22,23).

What are the key properties of methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 415.48 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 88923826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).