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

C22H19FN4O3 — CID 53116557

IUPAC1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C22H19FN4O3/c1-3-26-20-18(12-24-19(25-20)15-6-10-17(30-2)11-7-15)21(28)27(22(26)29)13-14-4-8-16(23)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyWXSDZPDLVZPUAZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.84
Rot. Bonds5

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

1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116557) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116557
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21
InChIInChI=1S/C22H19FN4O3/c1-3-26-20-18(12-24-19(25-20)15-6-10-17(30-2)11-7-15)21(28)27(22(26)29)13-14-4-8-16(23)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyWXSDZPDLVZPUAZ-UHFFFAOYSA-N
XLogP2.84
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116557) is 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2cnc(-c3ccc(OC)cc3)nc21.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WXSDZPDLVZPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-26-20-18(12-24-19(25-20)15-6-10-17(30-2)11-7-15)21(28)27(22(26)29)13-14-4-8-16(23)9-5-14/h4-12H,3,13H2,1-2H3.
What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 406.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).