methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H21N5O3S — CID 144965869

About methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 144965869) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 144965869
• Molecular Formula: C15H21N5O3S
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.14
• IUPAC Name: methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCN(NOC)C1CC2=C(C(=O)OC)CN=C(c3nccs3)N2C1
• InChI: InChI=1S/C15H21N5O3S/c1-4-20(18-23-3)10-7-12-11(15(21)22-2)8-17-13(19(12)9-10)14-16-5-6-24-14/h5-6,10,18H,4,7-9H2,1-3H3
• InChIKey: ALKBHNHEBIRWLB-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 79.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 144965869) is methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCN(NOC)C1CC2=C(C(=O)OC)CN=C(c3nccs3)N2C1.

What is the InChIKey of methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is ALKBHNHEBIRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-4-20(18-23-3)10-7-12-11(15(21)22-2)8-17-13(19(12)9-10)14-16-5-6-24-14/h5-6,10,18H,4,7-9H2,1-3H3.

What are the key properties of methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 144965869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).