ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C23H20N4O4 — CID 67313791

IUPACethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Nc2ccc3ncccc3c2)nc2c(OC)cccn2c1=O
InChIInChI=1S/C23H20N4O4/c1-3-31-20(28)11-9-17-21(25-16-8-10-18-15(14-16)6-4-12-24-18)26-22-19(30-2)7-5-13-27(22)23(17)29/h4-14,25H,3H2,1-2H3/b11-9+
InChIKeyXEYSUXFDRSIDMP-PKNBQFBNSA-N
MW416.44 g/mol
LogP3.57
Rot. Bonds6

About ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 67313791) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID67313791
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Nc2ccc3ncccc3c2)nc2c(OC)cccn2c1=O
InChIInChI=1S/C23H20N4O4/c1-3-31-20(28)11-9-17-21(25-16-8-10-18-15(14-16)6-4-12-24-18)26-22-19(30-2)7-5-13-27(22)23(17)29/h4-14,25H,3H2,1-2H3/b11-9+
InChIKeyXEYSUXFDRSIDMP-PKNBQFBNSA-N
XLogP3.57
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (CID 67313791) is ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Nc2ccc3ncccc3c2)nc2c(OC)cccn2c1=O.
What is the InChIKey of ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is XEYSUXFDRSIDMP-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-3-31-20(28)11-9-17-21(25-16-8-10-18-15(14-16)6-4-12-24-18)26-22-19(30-2)7-5-13-27(22)23(17)29/h4-14,25H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 416.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 67313791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).