1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione

C25H17F2N5O5S — CID 155675061

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c(C)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C25H17F2N5O5S/c1-13-21-23(33)31(19-10-11-20(37-2)29-28-19)25(34)30(12-16-17(26)4-3-5-18(16)27)24(21)38-22(13)14-6-8-15(9-7-14)32(35)36/h3-11H,12H2,1-2H3
InChIKeySZBKFPABSYRBOX-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.22
Rot. Bonds6

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

1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155675061) has the molecular formula C25H17F2N5O5S and a molecular weight of 537.50 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155675061
Molecular FormulaC25H17F2N5O5S
Molecular Weight537.50 g/mol
Exact Mass537.09
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3c(C)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C25H17F2N5O5S/c1-13-21-23(33)31(19-10-11-20(37-2)29-28-19)25(34)30(12-16-17(26)4-3-5-18(16)27)24(21)38-22(13)14-6-8-15(9-7-14)32(35)36/h3-11H,12H2,1-2H3
InChIKeySZBKFPABSYRBOX-UHFFFAOYSA-N
XLogP4.22
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155675061) is 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-n2c(=O)c3c(C)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SZBKFPABSYRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O5S/c1-13-21-23(33)31(19-10-11-20(37-2)29-28-19)25(34)30(12-16-17(26)4-3-5-18(16)27)24(21)38-22(13)14-6-8-15(9-7-14)32(35)36/h3-11H,12H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 537.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).