2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione

C25H17FN2O4 — CID 2034468

IUPAC2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(Cn2c(-c3ccccc3F)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C25H17FN2O4/c1-31-16-12-10-15(11-13-16)14-28-23(17-6-2-4-8-19(17)26)27-24-21(25(28)30)22(29)18-7-3-5-9-20(18)32-24/h2-13H,14H2,1H3
InChIKeyTWOGWTRZYZBOST-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.37
Rot. Bonds4

About 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione

2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 2034468) has the molecular formula C25H17FN2O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID2034468
Molecular FormulaC25H17FN2O4
Molecular Weight428.42 g/mol
Exact Mass428.12
IUPAC Name2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(Cn2c(-c3ccccc3F)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C25H17FN2O4/c1-31-16-12-10-15(11-13-16)14-28-23(17-6-2-4-8-19(17)26)27-24-21(25(28)30)22(29)18-7-3-5-9-20(18)32-24/h2-13H,14H2,1H3
InChIKeyTWOGWTRZYZBOST-UHFFFAOYSA-N
XLogP4.37
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione (CID 2034468) is 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione is COc1ccc(Cn2c(-c3ccccc3F)nc3oc4ccccc4c(=O)c3c2=O)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is TWOGWTRZYZBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O4/c1-31-16-12-10-15(11-13-16)14-28-23(17-6-2-4-8-19(17)26)27-24-21(25(28)30)22(29)18-7-3-5-9-20(18)32-24/h2-13H,14H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione?
2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 428.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 2034468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).