3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H16FN5O3 — CID 53116507

IUPAC3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3cccnc3)nc21
InChIInChI=1S/C20H16FN5O3/c1-25-18-16(12-23-17(24-18)13-3-2-8-22-11-13)19(27)26(20(25)28)9-10-29-15-6-4-14(21)5-7-15/h2-8,11-12H,9-10H2,1H3
InChIKeyOALAFSIWDJVZLF-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.77
Rot. Bonds5

About 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116507) has the molecular formula C20H16FN5O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116507
Molecular FormulaC20H16FN5O3
Molecular Weight393.38 g/mol
Exact Mass393.12
IUPAC Name3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3cccnc3)nc21
InChIInChI=1S/C20H16FN5O3/c1-25-18-16(12-23-17(24-18)13-3-2-8-22-11-13)19(27)26(20(25)28)9-10-29-15-6-4-14(21)5-7-15/h2-8,11-12H,9-10H2,1H3
InChIKeyOALAFSIWDJVZLF-UHFFFAOYSA-N
XLogP1.77
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116507) is 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3cccnc3)nc21.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is OALAFSIWDJVZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3/c1-25-18-16(12-23-17(24-18)13-3-2-8-22-11-13)19(27)26(20(25)28)9-10-29-15-6-4-14(21)5-7-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 393.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).