3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

C28H21F4N5O5S — CID 162514302

About 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 162514302) has the molecular formula C28H21F4N5O5S and a molecular weight of 615.57 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 162514302
• Molecular Formula: C28H21F4N5O5S
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.12
• IUPAC Name: 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(OC(F)F)n1)c(=O)n2Cc1c(F)cccc1F
• InChI: InChI=1S/C28H21F4N5O5S/c1-34(2)13-18-23-25(38)36(21-7-4-8-22(33-21)42-27(31)32)28(39)35(14-17-19(29)5-3-6-20(17)30)26(23)43-24(18)15-9-11-16(12-10-15)37(40)41/h3-12,27H,13-14H2,1-2H3
• InChIKey: SGXCZSKIXRPXNP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 112.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 162514302) is 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1cccc(OC(F)F)n1)c(=O)n2Cc1c(F)cccc1F.

What is the InChIKey of 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is SGXCZSKIXRPXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O5S/c1-34(2)13-18-23-25(38)36(21-7-4-8-22(33-21)42-27(31)32)28(39)35(14-17-19(29)5-3-6-20(17)30)26(23)43-24(18)15-9-11-16(12-10-15)37(40)41/h3-12,27H,13-14H2,1-2H3.

What are the key properties of 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?

3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 615.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(difluoromethoxy)-2-pyridinyl]-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162514302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).