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

C25H15BrCl2N4O3 — CID 18838659

IUPAC(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-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(Cl)cc3Cl)nc12
InChIInChI=1S/C25H15BrCl2N4O3/c1-14-4-3-9-32-22(14)31-24(35-21-8-7-17(27)12-20(21)28)19(25(32)34)10-15(13-29)23(33)30-18-6-2-5-16(26)11-18/h2-12H,1H3,(H,30,33)/b15-10-
InChIKeyRDMSUHNOJVYLDK-GDNBJRDFSA-N
MW570.23 g/mol
LogP6.41
Rot. Bonds5

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

(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 18838659) has the molecular formula C25H15BrCl2N4O3 and a molecular weight of 570.23 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-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-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID18838659
Molecular FormulaC25H15BrCl2N4O3
Molecular Weight570.23 g/mol
Exact Mass567.97
IUPAC Name(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-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(Cl)cc3Cl)nc12
InChIInChI=1S/C25H15BrCl2N4O3/c1-14-4-3-9-32-22(14)31-24(35-21-8-7-17(27)12-20(21)28)19(25(32)34)10-15(13-29)23(33)30-18-6-2-5-16(26)11-18/h2-12H,1H3,(H,30,33)/b15-10-
InChIKeyRDMSUHNOJVYLDK-GDNBJRDFSA-N
XLogP6.41
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.23
LogP ≤ 56.41
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-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 6186772
(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
(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-chlorophenyl)-2-cyano-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 18838345
(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)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18838458
3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4580370
(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-3-[2-(2,3-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838607
(E)-3-[2-(2-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6184012
(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)-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-(2,4-dichlorophenoxy)-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-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 18838659) is (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-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-(2,4-dichlorophenoxy)-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-(2,4-dichlorophenoxy)-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(Cl)cc3Cl)nc12.
What is the InChIKey of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is RDMSUHNOJVYLDK-GDNBJRDFSA-N. The full InChI is InChI=1S/C25H15BrCl2N4O3/c1-14-4-3-9-32-22(14)31-24(35-21-8-7-17(27)12-20(21)28)19(25(32)34)10-15(13-29)23(33)30-18-6-2-5-16(26)11-18/h2-12H,1H3,(H,30,33)/b15-10-.
What are the key properties of (Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(Z)-N-(3-bromophenyl)-2-cyano-3-[2-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 570.23 g/mol, XLogP of 6.41, 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-(2,4-dichlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 18838659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).