3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H21N5O4 — CID 53116493

IUPAC3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1nc(Cn2c(=O)c3cnc(C)nc3n(C)c2=O)c(C)o1
InChIInChI=1S/C21H21N5O4/c1-5-29-17-9-7-6-8-14(17)19-24-16(12(2)30-19)11-26-20(27)15-10-22-13(3)23-18(15)25(4)21(26)28/h6-10H,5,11H2,1-4H3
InChIKeyYIWWFASHEUULTF-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.21
Rot. Bonds5

About 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 53116493) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID53116493
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCOc1ccccc1-c1nc(Cn2c(=O)c3cnc(C)nc3n(C)c2=O)c(C)o1
InChIInChI=1S/C21H21N5O4/c1-5-29-17-9-7-6-8-14(17)19-24-16(12(2)30-19)11-26-20(27)15-10-22-13(3)23-18(15)25(4)21(26)28/h6-10H,5,11H2,1-4H3
InChIKeyYIWWFASHEUULTF-UHFFFAOYSA-N
XLogP2.21
TPSA105.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 53116493) is 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is CCOc1ccccc1-c1nc(Cn2c(=O)c3cnc(C)nc3n(C)c2=O)c(C)o1.
What is the InChIKey of 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YIWWFASHEUULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-5-29-17-9-7-6-8-14(17)19-24-16(12(2)30-19)11-26-20(27)15-10-22-13(3)23-18(15)25(4)21(26)28/h6-10H,5,11H2,1-4H3.
What are the key properties of 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 407.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,7-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53116493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).