1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C23H21FN4O4 — CID 53116570

IUPAC1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C23H21FN4O4/c1-3-27-21-19(14-25-20(26-21)15-4-8-17(31-2)9-5-15)22(29)28(23(27)30)12-13-32-18-10-6-16(24)7-11-18/h4-11,14H,3,12-13H2,1-2H3
InChIKeyIBCATYXAPVHCEV-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116570) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116570
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C23H21FN4O4/c1-3-27-21-19(14-25-20(26-21)15-4-8-17(31-2)9-5-15)22(29)28(23(27)30)12-13-32-18-10-6-16(24)7-11-18/h4-11,14H,3,12-13H2,1-2H3
InChIKeyIBCATYXAPVHCEV-UHFFFAOYSA-N
XLogP2.87
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116570) is 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(CCOc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is IBCATYXAPVHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-3-27-21-19(14-25-20(26-21)15-4-8-17(31-2)9-5-15)22(29)28(23(27)30)12-13-32-18-10-6-16(24)7-11-18/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 436.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenoxy)ethyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).