1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C25H25FN2O4S — CID 21263380

IUPAC1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C25H25FN2O4S/c1-16-21-23(29)27(13-6-14-31-2)25(30)28(15-18-7-4-5-8-20(18)26)24(21)33-22(16)17-9-11-19(32-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3
InChIKeyAJQVERWMBLYKNJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.43
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 21263380) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID21263380
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C25H25FN2O4S/c1-16-21-23(29)27(13-6-14-31-2)25(30)28(15-18-7-4-5-8-20(18)26)24(21)33-22(16)17-9-11-19(32-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3
InChIKeyAJQVERWMBLYKNJ-UHFFFAOYSA-N
XLogP4.43
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 21263380) is 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2c(C)c(-c3ccc(OC)cc3)sc2n(Cc2ccccc2F)c1=O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AJQVERWMBLYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-16-21-23(29)27(13-6-14-31-2)25(30)28(15-18-7-4-5-8-20(18)26)24(21)33-22(16)17-9-11-19(32-3)12-10-17/h4-5,7-12H,6,13-15H2,1-3H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 468.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 21263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).