ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate

C21H22N2O4 — CID 10090310

IUPACethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2C
InChIInChI=1S/C21H22N2O4/c1-3-27-18(24)11-10-16-14-17(19(25)15-8-5-4-6-9-15)20-22(2)12-7-13-23(20)21(16)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3/b11-10+
InChIKeyOOPQWYONRUWCDP-ZHACJKMWSA-N
MW366.42 g/mol
LogP2.50
Rot. Bonds5

About ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate

ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate (PubChem CID 10090310) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate
PubChem CID10090310
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2C
InChIInChI=1S/C21H22N2O4/c1-3-27-18(24)11-10-16-14-17(19(25)15-8-5-4-6-9-15)20-22(2)12-7-13-23(20)21(16)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3/b11-10+
InChIKeyOOPQWYONRUWCDP-ZHACJKMWSA-N
XLogP2.50
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate (CID 10090310) is ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2C.
What is the InChIKey of ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate?
The InChIKey is OOPQWYONRUWCDP-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-18(24)11-10-16-14-17(19(25)15-8-5-4-6-9-15)20-22(2)12-7-13-23(20)21(16)26/h4-6,8-11,14H,3,7,12-13H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate?
ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(9-benzoyl-1-methyl-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl)prop-2-enoate is sourced from PubChem (CID 10090310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).