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

C22H24N2O4 — CID 10045336

IUPACethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccc(C)cc2)c2n(c1=O)CCCN2C
InChIInChI=1S/C22H24N2O4/c1-4-28-19(25)11-10-17-14-18(20(26)16-8-6-15(2)7-9-16)21-23(3)12-5-13-24(21)22(17)27/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+
InChIKeySZWPMCJMFQNBHK-ZHACJKMWSA-N
MW380.44 g/mol
LogP2.80
Rot. Bonds5

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

ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate (PubChem CID 10045336) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate
PubChem CID10045336
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccc(C)cc2)c2n(c1=O)CCCN2C
InChIInChI=1S/C22H24N2O4/c1-4-28-19(25)11-10-17-14-18(20(26)16-8-6-15(2)7-9-16)21-23(3)12-5-13-24(21)22(17)27/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+
InChIKeySZWPMCJMFQNBHK-ZHACJKMWSA-N
XLogP2.80
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.80
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-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate (CID 10045336) is ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-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-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(=O)c2ccc(C)cc2)c2n(c1=O)CCCN2C.
What is the InChIKey of ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate?
The InChIKey is SZWPMCJMFQNBHK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-19(25)11-10-17-14-18(20(26)16-8-6-15(2)7-9-16)21-23(3)12-5-13-24(21)22(17)27/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate?
ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-methyl-9-(4-methylbenzoyl)-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-7-yl]prop-2-enoate is sourced from PubChem (CID 10045336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).