(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

C19H14N4O3 — CID 946547

IUPAC(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C19H14N4O3/c1-21-17(24)13(12-20)11-15-18(26-14-7-3-2-4-8-14)22-16-9-5-6-10-23(16)19(15)25/h2-11H,1H3,(H,21,24)/b13-11+
InChIKeyARTBTPNNFHVJRP-ACCUITESSA-N
MW346.35 g/mol
LogP2.14
Rot. Bonds4

About (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide

(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide (PubChem CID 946547) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
PubChem CID946547
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1c(Oc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C19H14N4O3/c1-21-17(24)13(12-20)11-15-18(26-14-7-3-2-4-8-14)22-16-9-5-6-10-23(16)19(15)25/h2-11H,1H3,(H,21,24)/b13-11+
InChIKeyARTBTPNNFHVJRP-ACCUITESSA-N
XLogP2.14
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide (CID 946547) is (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is CNC(=O)/C(C#N)=C/c1c(Oc2ccccc2)nc2ccccn2c1=O.
What is the InChIKey of (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
The InChIKey is ARTBTPNNFHVJRP-ACCUITESSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-21-17(24)13(12-20)11-15-18(26-14-7-3-2-4-8-14)22-16-9-5-6-10-23(16)19(15)25/h2-11H,1H3,(H,21,24)/b13-11+.
What are the key properties of (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide?
(E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide has a molecular weight of 346.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-methyl-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide is sourced from PubChem (CID 946547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).