N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O7S — CID 155827973

About N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827973) has the molecular formula C21H23F6N5O7S and a molecular weight of 603.50 g/mol. Its IUPAC name is N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827973
• Molecular Formula: C21H23F6N5O7S
• Molecular Weight: 603.50 g/mol
• Exact Mass: 603.12
• IUPAC Name: N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)c1ncc2c(n1)C1(CCN(Cc3ccc([N+](=O)[O-])s3)C1)COC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N5O3S.2C2HF3O2/c1-20(2)16-18-7-12-9-25-11-17(15(12)19-16)5-6-21(10-17)8-13-3-4-14(26-13)22(23)24;2*3-2(4,5)1(6)7/h3-4,7H,5-6,8-11H2,1-2H3;2*(H,6,7)
• InChIKey: QCMYFCUIQMQXEG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 159.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155827973) is N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)c1ncc2c(n1)C1(CCN(Cc3ccc([N+](=O)[O-])s3)C1)COC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QCMYFCUIQMQXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S.2C2HF3O2/c1-20(2)16-18-7-12-9-25-11-17(15(12)19-16)5-6-21(10-17)8-13-3-4-14(26-13)22(23)24;2*3-2(4,5)1(6)7/h3-4,7H,5-6,8-11H2,1-2H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1'-[(5-nitrothiophen-2-yl)methyl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).