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

C19H13FN4O3 — CID 3873843

IUPAC2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccn2c(=O)c(C=C(C#N)C(N)=O)c(Oc3ccccc3F)nc12
InChIInChI=1S/C19H13FN4O3/c1-11-5-4-8-24-17(11)23-18(27-15-7-3-2-6-14(15)20)13(19(24)26)9-12(10-21)16(22)25/h2-9H,1H3,(H2,22,25)
InChIKeyBQVSYMTUMQGWNC-UHFFFAOYSA-N
MW364.34 g/mol
LogP2.33
Rot. Bonds4

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

2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 3873843) has the molecular formula C19H13FN4O3 and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID3873843
Molecular FormulaC19H13FN4O3
Molecular Weight364.34 g/mol
Exact Mass364.10
IUPAC Name2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccn2c(=O)c(C=C(C#N)C(N)=O)c(Oc3ccccc3F)nc12
InChIInChI=1S/C19H13FN4O3/c1-11-5-4-8-24-17(11)23-18(27-15-7-3-2-6-14(15)20)13(19(24)26)9-12(10-21)16(22)25/h2-9H,1H3,(H2,22,25)
InChIKeyBQVSYMTUMQGWNC-UHFFFAOYSA-N
XLogP2.33
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.33
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

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)-2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 18838521
2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3380416
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6186772
(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
(E)-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(thiophen-2-ylamino)prop-2-enenitrile
CID 56684013
2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 5150113
(E)-3-[2-(4-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2031146
(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
(E)-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2001575
3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4580370
ethyl 4-[[(Z)-2-cyano-3-[2-(2-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoyl]amino]benzoate
CID 18838628

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 3873843) is 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccn2c(=O)c(C=C(C#N)C(N)=O)c(Oc3ccccc3F)nc12.
What is the InChIKey of 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is BQVSYMTUMQGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3/c1-11-5-4-8-24-17(11)23-18(27-15-7-3-2-6-14(15)20)13(19(24)26)9-12(10-21)16(22)25/h2-9H,1H3,(H2,22,25).
What are the key properties of 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 364.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 3873843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).