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'}

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

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Related Compounds

9-methoxy-4-oxo-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidine-3-carbonyl fluoride
CID 53328441
3-bromo-9-methoxy-2-(quinolin-6-ylamino)pyrido[1,2-a]pyrimidin-4-one
CID 53328986
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 71184568
ethyl (Z)-3-(2-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 54600285
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
2-chloro-3-iodo-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-chloro-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-chloro-9-methoxy-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;9-methoxy-2-(quinolin-6-ylamino)-3-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;methyl 2,2-difluoro-2-fluorosulfonylacetate;molecular iodine;triiodide;hydroiodide
CID 159820629
2-(3-chloro-4-hydroxyanilino)-3-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 143923014
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxylate
CID 80568988
2-[4-(diethoxyphosphorylmethyl)anilino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
CID 53329345
6-methoxy-2-N-quinolin-6-ylpyridine-2,3-diamine
CID 115320727

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).