(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C25H16BrFN4O3 — CID 18838491

IUPAC(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)c(Oc3ccc(F)cc3)nc12
InChIInChI=1S/C25H16BrFN4O3/c1-15-4-3-11-31-22(15)30-24(34-20-9-7-18(27)8-10-20)21(25(31)33)12-16(14-28)23(32)29-19-6-2-5-17(26)13-19/h2-13H,1H3,(H,29,32)/b16-12-
InChIKeyWQIYTMVTQDHKAQ-VBKFSLOCSA-N
MW519.33 g/mol
LogP5.24
Rot. Bonds5

About (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 18838491) has the molecular formula C25H16BrFN4O3 and a molecular weight of 519.33 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID18838491
Molecular FormulaC25H16BrFN4O3
Molecular Weight519.33 g/mol
Exact Mass518.04
IUPAC Name(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)c(Oc3ccc(F)cc3)nc12
InChIInChI=1S/C25H16BrFN4O3/c1-15-4-3-11-31-22(15)30-24(34-20-9-7-18(27)8-10-20)21(25(31)33)12-16(14-28)23(32)29-19-6-2-5-17(26)13-19/h2-13H,1H3,(H,29,32)/b16-12-
InChIKeyWQIYTMVTQDHKAQ-VBKFSLOCSA-N
XLogP5.24
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.33
LogP ≤ 55.24
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)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838487
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838659
(Z)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 18838521
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838345
(E)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2014495
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838719
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
CID 18838244
(Z)-2-cyano-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838607
2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3422667
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838344
(Z)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 18838467
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838589

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 18838491) is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)c(Oc3ccc(F)cc3)nc12.
What is the InChIKey of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is WQIYTMVTQDHKAQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H16BrFN4O3/c1-15-4-3-11-31-22(15)30-24(34-20-9-7-18(27)8-10-20)21(25(31)33)12-16(14-28)23(32)29-19-6-2-5-17(26)13-19/h2-13H,1H3,(H,29,32)/b16-12-.
What are the key properties of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 519.33 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 18838491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).