ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate

C21H25N5O4 — CID 5260903

IUPACethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C21H25N5O4/c1-2-30-19(28)13-18(27)26-8-6-16-15(14-26)21(25-9-11-29-12-10-25)24-20(23-16)17-5-3-4-7-22-17/h3-5,7H,2,6,8-14H2,1H3
InChIKeyZSYPHAZETDSMCH-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.21
Rot. Bonds5

About ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate

ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate (PubChem CID 5260903) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate
PubChem CID5260903
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCOCC3)c2C1
InChIInChI=1S/C21H25N5O4/c1-2-30-19(28)13-18(27)26-8-6-16-15(14-26)21(25-9-11-29-12-10-25)24-20(23-16)17-5-3-4-7-22-17/h3-5,7H,2,6,8-14H2,1H3
InChIKeyZSYPHAZETDSMCH-UHFFFAOYSA-N
XLogP1.21
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate (CID 5260903) is ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate is CCOC(=O)CC(=O)N1CCc2nc(-c3ccccn3)nc(N3CCOCC3)c2C1.
What is the InChIKey of ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate?
The InChIKey is ZSYPHAZETDSMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-30-19(28)13-18(27)26-8-6-16-15(14-26)21(25-9-11-29-12-10-25)24-20(23-16)17-5-3-4-7-22-17/h3-5,7H,2,6,8-14H2,1H3.
What are the key properties of ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate?
ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate has a molecular weight of 411.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate is sourced from PubChem (CID 5260903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).