3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione

C21H15F2N3O3 — CID 118192678

IUPAC3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(-c2cccc(OCc3c(F)cccc3F)c2)c(=O)c2ccncc21
InChIInChI=1S/C21H15F2N3O3/c1-25-19-11-24-9-8-15(19)20(27)26(21(25)28)13-4-2-5-14(10-13)29-12-16-17(22)6-3-7-18(16)23/h2-11H,12H2,1H3
InChIKeyPQFYBIVZKMRZOJ-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.94
Rot. Bonds4

About 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione

3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 118192678) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID118192678
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(-c2cccc(OCc3c(F)cccc3F)c2)c(=O)c2ccncc21
InChIInChI=1S/C21H15F2N3O3/c1-25-19-11-24-9-8-15(19)20(27)26(21(25)28)13-4-2-5-14(10-13)29-12-16-17(22)6-3-7-18(16)23/h2-11H,12H2,1H3
InChIKeyPQFYBIVZKMRZOJ-UHFFFAOYSA-N
XLogP2.94
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione (CID 118192678) is 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)n(-c2cccc(OCc3c(F)cccc3F)c2)c(=O)c2ccncc21.
What is the InChIKey of 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is PQFYBIVZKMRZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c1-25-19-11-24-9-8-15(19)20(27)26(21(25)28)13-4-2-5-14(10-13)29-12-16-17(22)6-3-7-18(16)23/h2-11H,12H2,1H3.
What are the key properties of 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione?
3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 395.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-difluorophenyl)methoxy]phenyl]-1-methylpyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118192678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).