(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide

C28H24N4O3 — CID 6149223

IUPAC(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H24N4O3/c1-2-20-11-13-23(14-12-20)35-27-24(28(34)32-17-7-6-10-25(32)31-27)18-22(19-29)26(33)30-16-15-21-8-4-3-5-9-21/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b22-18+
InChIKeyPTNLNGJJAIIAFC-RELWKKBWSA-N
MW464.53 g/mol
LogP4.32
Rot. Bonds8

About (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide

(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 6149223) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID6149223
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
SMILESCCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H24N4O3/c1-2-20-11-13-23(14-12-20)35-27-24(28(34)32-17-7-6-10-25(32)31-27)18-22(19-29)26(33)30-16-15-21-8-4-3-5-9-21/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b22-18+
InChIKeyPTNLNGJJAIIAFC-RELWKKBWSA-N
XLogP4.32
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 2009121
3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 3746861
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 18838419
2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3524645
(Z)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838425
3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 4238478
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 6174506
(E)-N-benzyl-3-[2-(2-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2014434
3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3976179
2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 4684303
(Z)-2-cyano-N-(2-methoxyethyl)-3-[2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2007553

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide (CID 6149223) is (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide is CCc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is PTNLNGJJAIIAFC-RELWKKBWSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-2-20-11-13-23(14-12-20)35-27-24(28(34)32-17-7-6-10-25(32)31-27)18-22(19-29)26(33)30-16-15-21-8-4-3-5-9-21/h3-14,17-18H,2,15-16H2,1H3,(H,30,33)/b22-18+.
What are the key properties of (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(4-ethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 6149223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).