ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate

C20H23N5O4 — CID 135670771

IUPACethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate
SMILESCCCOc1ccccc1-c1nc2nc(NCCC(=O)OCC)ncc2c(=O)[nH]1
InChIInChI=1S/C20H23N5O4/c1-3-11-29-15-8-6-5-7-13(15)17-23-18-14(19(27)24-17)12-22-20(25-18)21-10-9-16(26)28-4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H2,21,22,23,24,25,27)
InChIKeyLYUSFSAFJGZULM-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.53
Rot. Bonds9

About ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate

ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate (PubChem CID 135670771) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate
PubChem CID135670771
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate
SMILESCCCOc1ccccc1-c1nc2nc(NCCC(=O)OCC)ncc2c(=O)[nH]1
InChIInChI=1S/C20H23N5O4/c1-3-11-29-15-8-6-5-7-13(15)17-23-18-14(19(27)24-17)12-22-20(25-18)21-10-9-16(26)28-4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H2,21,22,23,24,25,27)
InChIKeyLYUSFSAFJGZULM-UHFFFAOYSA-N
XLogP2.53
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate with MolForge

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Related Compounds

2-hydrazinyl-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 135670787
6-(2-propoxyphenyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135456702
3-(methylamino)-6-(2-propoxyphenyl)-7H-pyrimido[4,5-e][1,2,4]triazin-8-one
CID 135670774
2-(2-propoxyphenyl)-3H-pteridin-4-one
CID 135670793
ethyl 3-[2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]propanoate
CID 168552428
6-(2-propoxyphenyl)-7H-pyrimido[5,4-d]pyrimidin-8-one
CID 135559157
N-[6-oxo-2-(2-propoxyphenyl)-1H-pyrimidin-4-yl]propanamide
CID 135482146
ethyl 4-chloro-2-[(3-ethoxy-3-oxopropyl)amino]pyrimidine-5-carboxylate
CID 174635272
ethyl 3-[(4-aminopyrimidin-2-yl)amino]propanoate
CID 116795749
ethyl 3-[(5-methoxypyrimidin-2-yl)amino]propanoate
CID 114600536
N-ethyl-4-(2-propoxyphenyl)pyrimidin-2-amine
CID 104663175
4-methyl-6-(2-propoxyphenyl)-N-propylpyrimidin-2-amine
CID 104663148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate (CID 135670771) is ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate is CCCOc1ccccc1-c1nc2nc(NCCC(=O)OCC)ncc2c(=O)[nH]1.
What is the InChIKey of ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate?
The InChIKey is LYUSFSAFJGZULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-3-11-29-15-8-6-5-7-13(15)17-23-18-14(19(27)24-17)12-22-20(25-18)21-10-9-16(26)28-4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H2,21,22,23,24,25,27).
What are the key properties of ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate?
ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate has a molecular weight of 397.44 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-oxo-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-2-yl]amino]propanoate is sourced from PubChem (CID 135670771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).