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

C30H25F2N5O6S — CID 175892133

IUPAC1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)cn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C30H25F2N5O6S/c1-34(2)13-22-26-28(38)36(25-11-10-19(12-33-25)43-20-15-42-16-20)30(39)35(14-21-23(31)4-3-5-24(21)32)29(26)44-27(22)17-6-8-18(9-7-17)37(40)41/h3-12,20H,13-16H2,1-2H3
InChIKeyKCJVFLDLNQWJOI-UHFFFAOYSA-N
MW621.62 g/mol
LogP4.35
Rot. Bonds9

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

1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 175892133) has the molecular formula C30H25F2N5O6S and a molecular weight of 621.62 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID175892133
Molecular FormulaC30H25F2N5O6S
Molecular Weight621.62 g/mol
Exact Mass621.15
IUPAC Name1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)cn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C30H25F2N5O6S/c1-34(2)13-22-26-28(38)36(25-11-10-19(12-33-25)43-20-15-42-16-20)30(39)35(14-21-23(31)4-3-5-24(21)32)29(26)44-27(22)17-6-8-18(9-7-17)37(40)41/h3-12,20H,13-16H2,1-2H3
InChIKeyKCJVFLDLNQWJOI-UHFFFAOYSA-N
XLogP4.35
TPSA121.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 175892133) is 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccc(OC3COC3)cn1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KCJVFLDLNQWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O6S/c1-34(2)13-22-26-28(38)36(25-11-10-19(12-33-25)43-20-15-42-16-20)30(39)35(14-21-23(31)4-3-5-24(21)32)29(26)44-27(22)17-6-8-18(9-7-17)37(40)41/h3-12,20H,13-16H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 621.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-(4-nitrophenyl)-3-[5-(oxetan-3-yloxy)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 175892133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).