methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H16F2N4O2S — CID 144965884

About methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 144965884) has the molecular formula C15H16F2N4O2S and a molecular weight of 354.38 g/mol. Its IUPAC name is methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 144965884
• Molecular Formula: C15H16F2N4O2S
• Molecular Weight: 354.38 g/mol
• Exact Mass: 354.10
• IUPAC Name: methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: COC(=O)C1=C2CC(NSC)CN2C(c2ncc(F)cc2F)=NC1
• InChI: InChI=1S/C15H16F2N4O2S/c1-23-15(22)10-6-19-14(13-11(17)3-8(16)5-18-13)21-7-9(20-24-2)4-12(10)21/h3,5,9,20H,4,6-7H2,1-2H3
• InChIKey: PMUUAIJRBJGMOO-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.38
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 144965884) is methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(NSC)CN2C(c2ncc(F)cc2F)=NC1.

What is the InChIKey of methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is PMUUAIJRBJGMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2S/c1-23-15(22)10-6-19-14(13-11(17)3-8(16)5-18-13)21-7-9(20-24-2)4-12(10)21/h3,5,9,20H,4,6-7H2,1-2H3.

What are the key properties of methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3,5-difluoro-2-pyridinyl)-6-(methylsulfanylamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 144965884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).