(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide

C18H11ClN4O3 — CID 2010831

IUPAC(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(N)=O
InChIInChI=1S/C18H11ClN4O3/c19-12-4-6-13(7-5-12)26-17-14(9-11(10-20)16(21)24)18(25)23-8-2-1-3-15(23)22-17/h1-9H,(H2,21,24)/b11-9-
InChIKeyHVKMMKAQMCNSKQ-LUAWRHEFSA-N
MW366.76 g/mol
LogP2.53
Rot. Bonds4

About (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide

(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide (PubChem CID 2010831) has the molecular formula C18H11ClN4O3 and a molecular weight of 366.76 g/mol. Its IUPAC name is (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
PubChem CID2010831
Molecular FormulaC18H11ClN4O3
Molecular Weight366.76 g/mol
Exact Mass366.05
IUPAC Name(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(N)=O
InChIInChI=1S/C18H11ClN4O3/c19-12-4-6-13(7-5-12)26-17-14(9-11(10-20)16(21)24)18(25)23-8-2-1-3-15(23)22-17/h1-9H,(H2,21,24)/b11-9-
InChIKeyHVKMMKAQMCNSKQ-LUAWRHEFSA-N
XLogP2.53
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 52.53
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'}

Analyze (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide with MolForge

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Related Compounds

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3985176
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2016642
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 3994347
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-(benzenesulfonyl)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 5132670
(E)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 44794412
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
(Z)-N-(2-chlorophenyl)-2-cyano-3-(4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838231
2-(4-chlorophenyl)sulfonyl-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 2950236
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4729286
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838336

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide (CID 2010831) is (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide is N#C/C(=C/c1c(Oc2ccc(Cl)cc2)nc2ccccn2c1=O)C(N)=O.
What is the InChIKey of (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is HVKMMKAQMCNSKQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H11ClN4O3/c19-12-4-6-13(7-5-12)26-17-14(9-11(10-20)16(21)24)18(25)23-8-2-1-3-15(23)22-17/h1-9H,(H2,21,24)/b11-9-.
What are the key properties of (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide?
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 366.76 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).